{"total":59,"items":[{"citing_arxiv_id":"2606.26693","ref_index":35,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Preconditioning Magnetic Systems in Kohn-Sham Density Functional Theory","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-25T07:24:15+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"A Stoner-inspired preconditioner based on non-interacting susceptibility that neglects orbital variations reduces SCF iterations in magnetic KS-DFT near phase transitions.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.26646","ref_index":42,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Dynamic heterogeneity in sodium silicate melts via machine-learning potential","primary_cat":"cond-mat.soft","submitted_at":"2026-06-25T06:18:24+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"ML-potential MD simulations of sodium disilicate, tetrasilicate and hexasilicate melts show sodium hopping via bimodal van Hove functions and strongest non-Gaussian parameter for oxygen atoms.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.24478","ref_index":39,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Dimensional Confinement Driven Scattering Inversion in NaCrTe$_2$","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-23T12:13:42+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Monolayer NaCrTe2 shows scattering inversion from POP to ADP due to enhanced dielectric screening and lattice softening from dimensional confinement.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.23571","ref_index":10,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"INCARBench: A Benchmark for Scientific Configuration in VASP INCAR by Large Language Models","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-22T16:38:42+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"INCARBench evaluates 19 LLMs on VASP INCAR configuration generation and repair, showing high semantic accuracy but lower scientific correctness especially for DFT+U, magnetism, and correlated materials.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.20321","ref_index":76,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Tunable Flat Bands and magnetism in Triangulene-based Superatomic Graphene","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-18T15:01:22+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.12311","ref_index":32,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Effect of polar distortions on the anomalous Hall conductivity of altermagnetic $\\alpha$-MnTe","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-10T16:45:49+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"Polar distortions induced by surface symmetry breaking or electric fields substantially modify the anomalous Hall conductivity in alpha-MnTe.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.12110","ref_index":4,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Scalable Conformal MoSx Catalyst for Efficient Hydrogen Evolution at Industrial-Level Current Density in Alkaline Electrolyzers","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-10T14:05:17+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"A scalable coating-annealing process creates MoS3@Ni foam cathodes that deliver 1 A/cm² at 1.96 V for 1000 h in alkaline water electrolyzers, outperforming most prior MoSx systems.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.11721","ref_index":8,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights","primary_cat":"cond-mat.supr-con","submitted_at":"2026-06-10T06:51:50+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.09023","ref_index":49,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Precipitate phase selection and grain boundary morphology in Cu-Ni-Si-Mn alloys: A machine-learning interatomic potential study","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-08T04:42:50+00:00","verdict":"CONDITIONAL","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"MLIP simulations show that Mn promotes incoherent interfaces with the G-phase leading to film-like GB precipitates, while Ni2Si forms irregular shapes due to coherent interfaces that develop repulsive regions.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.01748","ref_index":21,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Hydrogen trapping and interfacial decohesion at the {\\alpha}-Al2O3(0001)/Fe(110) interface","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-01T06:11:18+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"Hydrogen trapping at the α-Al2O3(0001)/Fe(110) interface is concentration-dependent and reduces cleavage energy until it becomes negative at high concentrations, predicting spontaneous decohesion.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.00794","ref_index":26,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Benchmark Dataset for Catalysis on 2D MXenes","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-30T16:18:17+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"A benchmark dataset of 60,000 DFT calculations on 2D MXenes is created and used to train MLIPs achieving ~1000-4000x CPU speedup with ~10 meV/A force and ~1 meV/atom energy accuracy.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.30128","ref_index":25,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-28T15:58:29+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"A new high-performance framework combining R-ChFSI, mixed-precision computation, and compressed communication enables exascale fully relativistic pseudopotential DFT calculations for systems up to 100,000 electrons.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.27983","ref_index":26,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Effect of Vacancies on Hydrogen Mobility and Trapping in Elemental Fe and Cr: A DFT and kMC Study","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-27T05:19:31+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"DFT-kMC simulations find that vacancies trap hydrogen more strongly in Cr than Fe, reducing mobility and raising activation energy with a more pronounced effect in Cr.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.23479","ref_index":33,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-22T10:39:45+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.23438","ref_index":25,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Symmetry-protected nodal planes and accidental nodal surfaces in mixed odd-even wave spin-momentum locking of relativistic altermagnets","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-22T09:52:09+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Relativistic altermagnets exhibit mixed g-, d-, and p-wave spin-momentum locking with symmetry-protected nodal planes and accidental nodal surfaces depending on Néel vector orientation.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.22483","ref_index":37,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"A sulfonitride transparent conductive thin film with ultra-high refractive index","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-21T13:40:50+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Zr2SN2 thin films are transparent across most of the visible range, show an average refractive index of 2.95, and exhibit degenerate n-type conductivity with carrier density above 10^20 cm-3 and mobility above 8 cm2 V-1 s-1.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.18638","ref_index":69,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Electronic mechanism of sub-100-fs demagnetization induced by a femtosecond light pulse","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-18T16:44:50+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Theoretical prediction that light pulses from optical to X-ray regimes cause sub-100 fs demagnetization via electronic excitation and electron redistribution in the magneto-sensitive band, without significant phonon or Heisenberg exchange contributions.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.17147","ref_index":69,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Spatial statistics for screening molecular structures","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-16T20:42:23+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"08762 [physics]. [68] Turab Lookman, Prasanna V . Balachandran, Dezhen Xue, and Ruihao Yuan. Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design.npj Computational Materials, 5(1):21, February 2019. ISSN 2057-3960. doi: 10.1038/ s41524-019-0153-8. URLhttps://www.nature.com/articles/s41524-019-0153-8. [69] Silke Maes, Frederik De Ceuster, Marie Van de Sande, and Leen Decin. MACE: a Machine- learning Approach to Chemistry Emulation.Journal of Open Source Software, 10(108):7148, April 2025. ISSN 2475-9066. doi: 10.21105/joss.07148. URL https://joss.theoj.org/ papers/10.21105/joss.07148. [70] Mohammad Ali Seyed Mahmoud, Dominic Renner, Ali Khosravani, and Surya R."},{"citing_arxiv_id":"2605.15332","ref_index":91,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Disorder-driven symmetry suppression by van der Waals planar defects in a magnetic topological insulator","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-14T18:55:55+00:00","verdict":null,"verdict_confidence":null,"novelty_score":null,"formal_verification":null,"one_line_summary":null,"context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.14154","ref_index":30,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"TSAgent: An Agentic Workflow for Autonomous Transition State Search","primary_cat":"physics.chem-ph","submitted_at":"2026-05-13T22:08:24+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.13577","ref_index":58,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Anisotropic Dopant and Strain Architectures in WS$_2$ Nanocrystals Driven by Growth Kinetics","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-13T14:11:39+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"1021/acsnano.3c03902 . PMID: 37556765 [56] Bl¨ ochl, P.E.: Projector augmented-wave method. Physical Review B50, 17953- 17979 (1994) https://doi.org/10.1103/PhysRevB.50.17953 [57] Kresse, G., Joubert, D.: From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B59, 1758-1775 (1999) https://doi. org/10.1103/PhysRevB.59.1758 [58] Kresse, G., Furthm¨ uller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B54, 11169-11186 (1996) https://doi.org/10.1103/PhysRevB.54.11169 [59] Kresse, G., Furthm¨ uller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set."},{"citing_arxiv_id":"2605.12029","ref_index":22,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Vacancy-Enhanced $N-N$ Bonding and Deep Level Complex Defect Formation in $\\beta-Ga_2O_3$","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-12T12:14:05+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"Nitrogen-vacancy defect complexes in β-Ga₂O₃ form deep trapping centers that limit carrier transport and promote semi-insulating properties.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"effects were treated within the generalized gradient approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional [21]. To obtain an accurate description of band gap, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional was utilized with a fixed screening parameter of0.2Å −1 and a Hartree-Fock exchange fraction of35 %, yielding band gap values in good agreement with experimental data [22]. A1×4×2supercell containing 160 atoms, with fixed lattice parameters𝑎=12.22Å,𝑏=12.112Å, and 𝑐=11.58Å, was used to model the𝛽phase of Ga 2O3. Brillouin zone integrations were performed using the Γ-centered Monkhorst-Pack k-point mesh of2×8×4for the conventional unit cell and1×1×1for the1×4×2 supercell calculations. Gaussian smearing with a width of0."},{"citing_arxiv_id":"2605.11610","ref_index":31,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-12T06:42:00+00:00","verdict":"CONDITIONAL","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Machine learning models, especially certain deep neural networks, can predict lattice thermal conductivity with useful accuracy across different generalization tests while being orders of magnitude faster than first-principles calculations.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Lowκ lat means that thermal conductivity values are lower than 1 Wm −1K−1. (c) Umap for comparing with all Materials Project structures[30]. 2. Methods 2.1. Lattice Thermal Conductivity In Phonix database, the lattice thermal conductivity is automatically evaluated through auto-kappa calculation framework[1], which leverages the VASP (versions 6.4.2)[31] and ALAMODE (versions 1.5)[32] package where particle-like phonon transport is treated via the Peierls-Boltzmann transport equation and wave-like phonon coherence is captured using the Wigner transport equation[33, 34]. All calculations follow an unified, automated high-throughput workflow, ensuring consistency and reproducibility across the entire dataset."},{"citing_arxiv_id":"2605.10363","ref_index":26,"ref_count":2,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication","primary_cat":"physics.comp-ph","submitted_at":"2026-05-11T11:08:19+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"KerneLDI accelerates exchange-correlation integration in Kohn-Sham DFT by up to 10x through block-structured matrix multiplication that exploits spatial locality on GPUs while preserving accuracy.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.07714","ref_index":41,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Selectivity- and Activity-Aware Catalyst Descriptors for CO$_2$ Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-08T13:17:37+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"A facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"WulffPack: A Python package for Wulff constructions.Journal of Open Source Software2020,5, 1944. (39) Tang, A.; Wu, G.; Chai, Y.; Li, L. CO2 Selective Hydrogenation to Methanol Catalyzed by CuZn Active Sites Confined in Silicalite-1 Zeolite.ACS Catalysis2025, 19984- 19993. (40) Amann, P. et al. The state of zinc in methanol synthesis over a Zn/ZnO/Cu(211) model catalyst.Science2022,376, 603-608. (41) Zimmerli, N. K.; Usuga, A. F.; Checchia, S.; Comas-Vives, A.; M¨ uller, C. R.; Ab- dala, P. M. How Does the Ni-Ga Alloy Structure Tune Methanol Productivity and Selectivity?ACS Catalysis2025,15, 14252-14266. (42) Montemore, M. M.; Medlin, J. W. Scaling relations between adsorption energies for computational screening and design of catalysts.Catalysis Science & Technology2014,"},{"citing_arxiv_id":"2605.05603","ref_index":49,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Strain-Dependent Ionic Transport in Li3YCl6 Solid Electrolytes","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-07T02:38:40+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Tensile strain boosts Li+ diffusivity in Li3YCl6 while compressive strain reduces it, but the critical temperature separating 1D hopping from 3D cooperative diffusion remains unchanged.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"extrapolated values from high-temperature simulations. Phaseσ E a TMethod (mS/cm) (eV) (K) 0.51 0.40 240-360 Exp. [25] 0.10 0.45 233-333 Exp. [55] 0.11 0.51 300-373 Exp. [56] 12.17† 0.24 400-700 AIMD (PBE) [56] 14.00† 0.19 500-900 AIMD (PBE) [46] 3.07† 0.15 600-1000 AIMD (PBE) [48] 0.26 600-1000 AIMD (PBE) [47] 0.12† 0.37 700-1000 AIMD (optB86b-vdW) [49] 152.66 0.16 300-800 MD (PBE) [29] 0.56 0.49 300-425 MD (optB88-vdW) [29] P¯3m1 0.24 425-800 MD (optB88-vdW) [29] 0.02† 0.80 375-425 MD (optB88-vdW) [50] 0.23 425-800 MD (optB88-vdW) [50] 0.02† 0.74 330-425 MD (optB88-vdW) [51] 0.24 425-700 MD (optB88-vdW) [51] 4.21 0.23 300-800 MD (PBEsol) 0.77 0.35 300-425 MD (optB88-vdW) 0.25 425-800 MD (optB88-vdW)"},{"citing_arxiv_id":"2605.04277","ref_index":28,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Seeing the forbidden: overcoming optical selection rules through nanophotonic integration","primary_cat":"physics.optics","submitted_at":"2026-05-05T20:30:02+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":", Furthm¨ uller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science6(1), 15-50 (1996) https://doi.org/10.1016/0927-0256(96)00008-0 [27] Bl¨ ochl, P.E.: Projector augmented-wave method. Physical Review B50(24), 17953 (1994) https://doi.org/10.1103/physrevb.50.17953 [28] Kresse, G., Furthm¨ uller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B54(16), 11169 (1996) https://doi.org/10.1103/physrevb.54.11169 [29] Furness, J.W., Kaplan, A.D., Ning, J., Perdew, J.P., Sun, J.: Accurate and numer- ically efficient r2SCAN meta-generalized gradient approximation."},{"citing_arxiv_id":"2605.02685","ref_index":5,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"A Unified microscopic picture of cation and anion migration in MAPbI$_3$","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-04T15:01:39+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"formance perovskite solar cells.Energy Env- iron. Sci.2016,9, 656-662. (3) Bag, S.; Durstock, M. F. Large Per- ovskite Grain Growth in Low-Temperature Solution-Processed Planar p-i-n Solar Cells by Sodium Addition.ACS Appl. Mater. In- terfaces2016,8, 5053-5057. (4) Ball, J. M.; Petrozza, A. Defects in perovskite-halides and their effects in solar cells.Nat. Energy2016,1, 16149. (5) Wang, F.; Bai, S.; Tress, W.; Hagfeldt, A.; Gao, F. Defects engineering for high- performance perovskite solar cells.npj Flex. Electron.2018,2, 22. (6) Thiesbrummel, J. et al. Ion-induced field screening as a dominant factor in perovskite solar cell operational stability.Nat. Energy 2024,9, 664-676. (7) Apergi, S.; Koch, C.; Brocks, G.; Olthof, S."},{"citing_arxiv_id":"2605.01465","ref_index":6,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional Materials","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-05-02T14:31:51+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Nanostructure geometry on suspended van der Waals membranes provides deterministic control of multiaxial strain and bandgap profiles in 2D materials like Ga2Se2, with a two-component analytical model predicting shifts to within 12% error and extendable to other materials.","context_count":1,"top_context_role":"background","top_context_polarity":"background","context_text":"Scientific Reports2022,12. (5) Kierdaszuk, J.; Dąbrowski, P.; Rogala, M.; Krukowski, P.; Przewłoka, A.; Krajew- ska, A.; Kaszub, W.; Sobanska, M.; Zytkiewicz, Z. R.; Zubialevich, V. Z.; Kowal- czyk, P. J.; Wysmołek, A.; Binder, J.; Drabińska, A. Strain control in graphene on GaN nanowires: Towards pseudomagnetic field engineering.Carbon2022,186, 128- 140. (6) Hsu, C.-C.; Teague, M. L.; Wang, J.-Q.; Yeh, N.-C. Nanoscale strain engineering of giant pseudo-magnetic fields, valley polarization, and topological channels in graphene. Science Advances2020,6, eaat9488. (7) Cenker, J.; Sivakumar, S.; Xie, K.; Miller, A.; Thijssen, P.; Liu, Z.; Dismukes, A.; Fonseca, J.; Anderson, E.; Zhu, X.; Roy, X.; Xiao, D.; Chu, J."},{"citing_arxiv_id":"2604.26372","ref_index":17,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Polaron Conductivity in $\\alpha$-Fe2O3 Quenched by Adsorbed NO2","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-29T07:32:08+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"The results provide direct insight into how adsorbates can quench polaron conductivity, thereby establishing a clear link between atomistic charge transport and macroscopic sensing response. 2. Methods and Model The calculations were performed using density functional theory (DFT) employing the VASP software [15,16] using the PBE exchange correlation functional [17] as well as the PBE+U approach. The valence electrons were described using a plane wave basis with a 500 eV cutoff while the effect of inner electrons was described using the PAW formalism. The addition of a Hubbard U term helps reduce the effect of the self-interaction error, which artificially increases the energy of localized electronic states with respect to localized states; without this correction,"},{"citing_arxiv_id":"2604.25483","ref_index":61,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Probing sliding ferroelectricity in bilayer T$_\\mathrm{d}$-WTe$_2$ with high-harmonic generation","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-28T10:41:08+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Polarization-resolved high-harmonic generation spectra in bilayer Td-WTe2 exhibit robust signatures of mirror-symmetry breaking from sliding ferroelectricity, enabling all-optical identification of the polarization state.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.23597","ref_index":43,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Coherent spin waves in a maximal entropy phase","primary_cat":"cond-mat.str-el","submitted_at":"2026-04-26T08:14:54+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"In YBaCuFeO5, disorder in a maximal-entropy mixed phase favors coherent dispersive spin waves with acoustic and optical branches rather than destroying them.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"science/article/pii/S0022024814008355. [41] Zhou, K.-J.et al.I21: an advanced high-resolution resonant inelastic x-ray scat- tering beamline at diamond light source.Journal of Synchrotron Radiation29, 563-580 (2022). URL http://dx.doi.org/10.1107/S1600577522000601. [42] Paul Scherrer Institute. Swissfel furka. https://www.psi.ch/en/swissfel/furka (2026). [43] Wang, Y., Fabbris, G., Dean, M. & Kotliar, G. Edrixs: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering.Computer Physics Com- munications243, 151-165 (2019). URL https://www.sciencedirect.com/science/ article/pii/S0010465519301353. [44] Kresse, G. & Furthm¨ uller, J. Efficient iterative schemes for ab initio total-energy"},{"citing_arxiv_id":"2604.23405","ref_index":31,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-25T18:50:53+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.21561","ref_index":49,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Superconductivity induced by altermagnetic spin fluctuations in high-pressure MnB$_4$","primary_cat":"cond-mat.supr-con","submitted_at":"2026-04-23T11:33:37+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":8.0,"formal_verification":"none","one_line_summary":"Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"dynamics simulation of the liquid-metal-amorphous- semiconductor transition in germanium, Phys. Rev. B 49, 14251 (1994),https://link.aps.org/doi/10.1103/ PhysRevB.49.14251. [48] G. Kresse and J. Furthm¨ uller,Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B54, 11169 (1996),https://link. aps.org/doi/10.1103/PhysRevB.54.11169. [49] G. Kresse and J. Furthm¨ uller,Efficiency of ab-initio to- tal energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science6, 15 (1996),https://www.sciencedirect.com/ science/article/pii/0927025696000080. [50] G. Kresse and D. Joubert,From ultrasoft pseudopo- tentials to the projector augmented-wave method, Phys."},{"citing_arxiv_id":"2604.21336","ref_index":33,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Pressure-Tuned Competing Electronic States in Layered Tellurides","primary_cat":"cond-mat.str-el","submitted_at":"2026-04-23T06:49:45+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Pressure up to 15.6 GPa collapses the bandgap in 2H-MoTe2 into a semimetallic state, replacing variable-range hopping with weak localization and antilocalization while a phenomenological model unifies the magnetoresistance across regimes.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Samples (∼70×70×10 µm³) were loaded into a cubic boron nitride/epoxy insulating gasket with Daphne 7373 as the pressure medium. Pressure was calibrated via ruby fluorescence. Pressure-dependent transport measurements were performed in the PPMS. First-principles calculations were performed within density functional theory using the Vienna ab initio Simulation Package (VASP) [33]. The interaction between valence electrons and ionic cores was treated using the projector -augmented wave method [34], and exchange -correlation effects were described within the generalized gradient approximation using the Perdew-Burke-Ernzerhof functional [35]. Spin orbit coupling was explicitly included in all electronic structure calculations."},{"citing_arxiv_id":"2604.17665","ref_index":17,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-19T23:34:21+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.14976","ref_index":61,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Towards Non-van der Waals 2D Topological Insulators","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-16T13:07:49+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"SbTlO3 is a non-van der Waals 2D topological insulator with 229 meV SOC splitting and band inversion, verified by topological invariants and edge states; Pb substitution places the feature at the Fermi level.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"1007/s44210-025-00058-2. [59] G. Kresse and J. Hafner,Ab initio molecular dynamics for liquid metals, Phys. Rev. B47, 558-561 (1993), doi: 10.1103/PhysRevB.47.558. [60] G. Kresse and J. Furthm¨ uller,Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B54, 11169-11186 (1996), doi: 9 10.1103/PhysRevB.54.11169. [61] G. Kresse and J. Furthm¨ uller,Efficiency of ab-initio to- tal energy calculations for metals and semiconductors us- ing a plane-wave basis set, Computational Materials Sci- ence6, 15-50 (1996), doi:https://doi.org/10.1016/0927- 0256(96)00008-0. [62] C. E. Calderon, J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M. J. Mehl, G. Hart, M."},{"citing_arxiv_id":"2604.11675","ref_index":38,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-13T16:21:46+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"involved in this study are isolated Cu defects, Cu-B, Cu-P, and Cu-H complexes. We also re-examine the possible configurations for CuPL. Our calculated transition levels, obtained with finite-size corrections, show good consistency with experimental observations. 2. Methods Ourcalculationswerecarriedoutusingthe VASPcode[37], based on the generalized Kohn-Sham theory and the HSE06 hybrid functional [38]. The interactions between valence electrons and ionic cores were treated with the projected- augmented-wave potentials [39]. Defects were placed in a 64-atom supercell, except for the case ofCuPL, where a 216-atom supercell was used. A2 × 2 × 2 Monkhorst-Pack mesh was used to sample the Brillouin zone [40]. All defect geometrieswereoptimizedwithconjugategradientalgorithm."},{"citing_arxiv_id":"2604.10659","ref_index":1,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Surface ferrimagnetic order in RuO2 film","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-12T14:22:29+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"RuO2 is non-magnetic in bulk but exhibits surface ferrimagnetism with antiparallel Ru moments of +0.48 μB and -0.04 μB on oxygen-terminated surfaces, detected via spin-ARPES and supported by DFT.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.09140","ref_index":23,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-10T09:19:31+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"by Neutron Powder Diffraction. Phys. B 1993, 192, 55- 69. DOI: 10.1016/0921 - 4526(93)90108-I [22] Segura, A.; Sans, J. A.; Errandonea, D.; Martinez -Garcia, D.; Fages, V . High conductivity of Ga -doped rock -salt ZnO under pressure: hint on deep -ultraviolet- transparent conducting oxides. Appl. Phys. Lett. 2006, 88, 011910 . DOI: 10.1063/1.2161392 [23] Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total -energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186. DOI: 10.1103/PhysRevB.54.11169 [24] Kresse, G.; Furthmüller, Efficiency of ab -initio total energy calculations for metals and semiconductors using a plane -wave basis set. Comput. Mater."},{"citing_arxiv_id":"2604.08376","ref_index":18,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-09T15:38:27+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT predicts phase transitions in BaSnF4 at 10 GPa and 32 GPa; the first is confirmed experimentally while the second is supported by indirect signatures.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"contact the sample in the chamber. No pressure medium was used for these measurements. Pressure was determined using the ruby scale. 6 Density Functional Calculations First-principles calculations based on density functional theory (DFT) [ 16] were carried out with the PBEsol exchange-correlation energy functional [17] as it is implemented in the V ASP software [ 18]. The projector -augmented wave method (PAW) [ 19] was employed to represent the ionic cores by considering the following electronic states as valence: Ba 5s 5p 6s; Sn 5s 5p; F 2s 2p. An energy cutoff of 750 eV and dense Monkhorst- Pack k-point densities (e.g., a 14×14×7 grid for the 12- atom bulk tetragonal unit cell) were used for integrations within the Brillouin zone, leading to total energies converged"},{"citing_arxiv_id":"2604.07689","ref_index":60,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Symmetry-guided and AI-accelerated design of intercalated transition metal dichalcogenides for antiferromagnetic spintronics","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-09T01:21:38+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Symmetry-guided graph neural networks trained on 200 structures screen 100,000+ iTMD configurations to identify 55 antiferromagnetic spintronics candidates with d-wave altermagnetism or giant T-odd spin Edelstein effects.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"control that does not rely on SOC [59]. We believe our findings will facilitate the exper- imental exploration of the identified candidates, paving the way for the development of next-generation spintronic devices. 4 Materials and Methods First-principles Calculations All first-principles calculations are performed using the Vienna Ab initio Simulation Pack- age [60] based on DFT. The projector augmented-wave method is employed to describe 12 the interaction between core and valence electrons [61]. Structural relaxations for all candidate materials are carried out using the Perdew-Burke-Ernzerhof (PBE) exchange- correlation functional [62] until the forces on all atoms are below 0.02 eV/ ˚A. For the subsequent self-consistent electronic structure and magnetic property calculations, the"},{"citing_arxiv_id":"2604.07114","ref_index":42,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Photoexcited Hole States at the SrTiO3(001) Surface Imaged with Noncontact AFM","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-08T14:04:56+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"SrTiO3(001) accumulates and retains photoexcited holes for days at low temperatures, localized at oxygen sites near Sr vacancies and imaged atomically with noncontact AFM.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.06114","ref_index":41,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Key Role of Charge Disproportionation in Monoclinic Semiconducting Fe$_2$PO$_5$, a Room-Temperature d-Wave Altermagnet Candidate","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-07T17:24:41+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Charge disproportionation stabilizes the monoclinic semiconducting state in Fe₂PO₅ and enables its room-temperature d-wave altermagnetism.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"The convergence thresholds were 10 -5 eV for electronic self-consistency and 0.001 eV ˚A-1 for ionic relaxation. A Γ-centered k-point grid of 2π×0.02 ˚A-1 spacing was used for the Brillouin zone sampling. To calculate the magnonic dispersion, we used the Heisenberg model approach with the spin-polarized version of RKKY exchange interaction parameters [41]. RKKY magnetic exchange coupling parameters were computed by using the TB2J package [42] based on localized orbitals obtained by the OpenMX package [43] with the PBE GGA functional. Hubbard U was added using the Dudarev scheme [44]. The magnonic dispersion was calculated by using the SpinW code [45]. The crystal orbital Hamilton popula- tions (COHP) were calculated by using the LOBSTER"},{"citing_arxiv_id":"2604.06294","ref_index":31,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Optoelectronic and Thermoelectric Properties of High-Performance AlSb Semiconductors","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-07T16:42:00+00:00","verdict":"ACCEPT","verdict_confidence":"MODERATE","novelty_score":4.0,"formal_verification":"none","one_line_summary":"AlSb in cubic and hexagonal phases shows quasi-direct band gaps of 1.71 eV and 1.50 eV with strong visible-UV absorption and increasing power factor with carrier concentration when computed with mBJ+U.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"control the band gap, optical absorption, lattice stiffness, thermal transport, and Se ebeck response under ambient condition. . 2. COMPUTATIONAL DETAILS The optoelectronic and thermoelectric properties of cubic (F -43m) and hexagonal (P63mc) aluminum antimonide (AlSb ) were investigated using density functional theory as implemented in the Vienna ab initio simulation package (VASP) [31]. The interaction between electrons and ions was described using the projector augmented -wave (PAW) method, with valence electron confi gurations Al: 3s 23p1 and Sb: 4d 105s25p3. Structural optimization of both phases was performed using the SCAN meta-GGA exchange-correlation functional [32]. Convergence tests were carried out to ensure numerical accuracy, resulting in"},{"citing_arxiv_id":"2604.05784","ref_index":87,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Quantum spin liquid ground state with the evidence of roton-like excitations at elevated temperatures in the triangular-lattice delafossite YbCuSe$_2$","primary_cat":"cond-mat.str-el","submitted_at":"2026-04-07T12:21:32+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"YbCuSe2 realizes a quantum spin liquid ground state with dynamical phase separation below 0.7 K and roton-like excitations between 4.5 K and 1.8 K inferred from muon spin relaxation.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Perring, P . Peterson, S. Ren, M. Reuter, A. Savici, J. Taylor, R. Taylor, R. Tolchenov, W . Zhou, and J. Zikovsky , Mantid-data analy- sis and visualization package for neutron scattering andµSR experiments, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment764, 156 (2014). [87]G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B54, 11169 (1996). [88]Y. Li, D. Adroja, P . K. Biswas, P . J. Baker, Q. Zhang, J. Liu, A. A. Tsirlin, P . Gegenwart, and Q. Zhang, Muon spin relaxation evidence for the U(1)quantum spin-liquid ground state in the triangular antiferromagnet YbMgGaO 4, Phys."},{"citing_arxiv_id":"2604.05193","ref_index":26,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Understanding insulating ferromagnetism in LaCoO3 films under tensile strain","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-06T21:45:55+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT calculations identify a HS-LS-LS ordered spin state in strained LaCoO3 that stabilizes ferromagnetism via dominant 90-degree superexchange while maintaining an insulating gap.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.06230","ref_index":39,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data","primary_cat":"cs.DB","submitted_at":"2026-03-31T20:01:20+00:00","verdict":"ACCEPT","verdict_confidence":"HIGH","novelty_score":6.0,"formal_verification":"none","one_line_summary":"An ontology-aligned framework for atomistic simulations that integrates over 750,000 triples to enable interoperable data querying and automated provenance tracking.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"Terminology was derived from non-ontological sources, primarily atomistic simulation software and materials databases, while relationships were formalized based on domain expertise. The resources used for terminology extraction are: pyscal [ 32], pyironatomistics [ 9], ASE [ 33], pymatgen [34], atomman[ 35], LAMMPS [ 36], VASP [ 37], QuantumEspresso [ 38], Materials Project [13], OPTIMADE [25], The Crystallographic Information File (CIF) [39]. Existing ontologies, including PROV-O [40], QUDT [41], and MDO [ 22], were reused where appropriate to promote interoperability. • PROV-O: reused mainly in ASMO to describe provenance around simulations and work- flows. ASMO aligns simulation processes with prov:Activity and uses PROV concepts such as entities, agents, and relations like prov:used, prov:wasGeneratedBy,"},{"citing_arxiv_id":"2602.06076","ref_index":31,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Temperature dependence of electronic conductivity from ab initio thermal simulation","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-02-03T18:49:47+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"The TAHM method approximates temperature-dependent conductivity by thermally averaging the square of the density of states near the Fermi level obtained from ab initio MD simulations on five test systems.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2601.19652","ref_index":32,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Revealing the (111) surface electronic structure of epitaxially grown Na$_2$KSb photocathode","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-01-27T14:27:38+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null}],"limit":50,"offset":0}