{"total":21,"items":[{"citing_arxiv_id":"2606.26646","ref_index":40,"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":"2606.21467","ref_index":29,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Machine learning metallic glass critical cooling rates through elemental and molecular simulation based featurization","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-19T14:19:26+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"ML model using ideal entropy plus simulation features (energy above hull, heat capacity change, icosahedral fraction) predicts metallic glass critical cooling rates with R²=0.78 in leave-one-chemical-system-out cross-validation on 34 alloys.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.12311","ref_index":30,"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":"2606.11721","ref_index":9,"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":"2606.07138","ref_index":61,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-06-05T10:49:48+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT and atomistic spin dynamics calculations predict that 1T-CrSI, 1H-CrSeI, and 1H-CrSI Janus monolayers are ferromagnets with perpendicular magnetic anisotropy and Curie temperatures of 210-410 K.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.01748","ref_index":18,"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":"2605.27983","ref_index":24,"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":"2605.23438","ref_index":23,"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":"2605.04277","ref_index":24,"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":"Physical Review B104(4), 045120 (2021) https://doi.org/10.1103/PhysRevB.104.045120 [23] Ziegler, J.F., Ziegler, M.D., Biersack, J.P.: SRIM - the stopping and range of ions in matter (2010). Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms268(11-12), 1818-1823 (2010) https://doi.org/10.1016/j.nimb.2010.02.091 [24] Kresse, G., Hafner, J.: Ab initio molecular dynamics for liquid metals. Physical Review B47(1), 558-561 (1993) https://doi.org/10.1103/physrevb.47.558 [25] Kresse, G., Hafner, J.: Ab initio molecular-dynamics simulation of the liquid- metal-amorphous-semiconductor transition in germanium. Physical Review B 49(20), 14251-14269 (1994) https://doi.org/10."},{"citing_arxiv_id":"2604.26372","ref_index":16,"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":"between surface polarons and NO2 molecules is analyzed to elucidate the microscopic origin of sensing behavior. 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"},{"citing_arxiv_id":"2604.23758","ref_index":196,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery","primary_cat":"cs.LG","submitted_at":"2026-04-26T15:14:38+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"An agentic framework fusing large atomic and language models rediscovers 66 known superconductors and guides experimental verification of four new ones with transition temperatures from 2.5 K to 6.5 K.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.23405","ref_index":29,"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":47,"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":"pede3, Service provided by the University of Texas at Austin (2025),http://www.tacc.utexas.edu. [45] San Diego Supercomputer Center,Expanse, Service pro- vided by the University of California San Diego (2025). [46] G. Kresse and J. Hafner,Ab initio molecular dynamics for liquid metals, Phys. Rev. B47, 558 (1993),https: //link.aps.org/doi/10.1103/PhysRevB.47.558. [47] G. Kresse and J. Hafner,Ab initio molecular- 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."},{"citing_arxiv_id":"2604.15935","ref_index":78,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Antiferromagnetic Dimers in the Parent Phase of a Correlated Kagome Superconductor","primary_cat":"cond-mat.str-el","submitted_at":"2026-04-17T10:52:58+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"CsCr3Sb5's 4x1 CDW state features antiferromagnetic Cr dimers whose fluctuations may mediate superconductivity.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"1103/PhysRevLett.99.256403. [76] A. Baron, Y. Tanaka, S. Goto, K. Takeshita, T. Mat- sushita, and T. Ishikawa, Journal of Physics and Chem- istry of Solids 61, 461-465 (2000), ISSN 0022-3697, URL http://dx.doi.org/10.1016/S0022-3697(99)00337-6 . [77] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993), URL https://link.aps.org/doi/10.1103/PhysRevB.47.558. [78] G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999), URL https://link.aps.org/doi/10.1103/PhysRevB.59.1758. [79] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008), URL https://link.aps.org/doi/10.1103/PhysRevLett.100.136406."},{"citing_arxiv_id":"2604.14976","ref_index":60,"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":"H. Anderson, M. J. Mehl, D. Hicks, M. Esters, N. Hotz, X. Campilongo, A. Calzolari, and S. Curtarolo,AFLOW4: Heading Toward Disorder, High Entropy Alloys Mater.3, 178-187 (2025), doi: 10.1007/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-"},{"citing_arxiv_id":"2604.09794","ref_index":36,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Ferromagnetic interlayer exchange coupling in a few layers of CrSBr on a gold thin film","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-04-10T18:14:55+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Thin CrSBr on gold shows ferromagnetic interlayer coupling stabilized by electron transfer from the substrate, confirmed by direct magnetic imaging and supported by DFT and spectroscopy.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"to penetrate the sample surface and probe the unoccupied energy levels above the vacuum level at the sample's surface (LEEM mode). A custom-developed Python code was employed to extract spatially resolved reflected-electron spectra from the acquired LEEM(V) image stacks. DFT calculations All DFT calculations are performed within the projected augmented wave formalism [35] as implemented in the Vienna Ab-Initio Simulation Package [36, 37] (VASP). The exchange-correlation effects were considered within the GGA-PBE functional [38]. To account for the on-site Coulomb repulsion within the 3dshell of Cr atoms, we used the standard DFT+Uscheme [39] withU= 4 eV andJ= 1 eV. To ensure sufficient numerical accuracy of our results, we apply a (16×12×4)k-point grid for Brillouin zone integrations, and an energy cut-off of 800 eV for the plane waves."},{"citing_arxiv_id":"2512.12422","ref_index":39,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2025-12-13T18:24:43+00:00","verdict":"CONDITIONAL","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2509.17617","ref_index":37,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Device-scaling constraints imposed by the van der Waals gap formed in two-dimensional materials","primary_cat":"cond-mat.mes-hall","submitted_at":"2025-09-22T11:29:57+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"Quantification of vdW gap trade-offs in 2D transistors reveals scaling limits for insulators and contacts, with zipper-like interfaces proposed to remove the gap.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2507.06929","ref_index":34,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2025-07-09T15:11:55+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2506.20829","ref_index":74,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2025-06-25T20:55:00+00:00","verdict":"CONDITIONAL","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"BaCd2P2 exhibits photoconductive properties and defect tolerance comparable to GaAs despite low-purity synthesis, supported by lifetime measurements and first-principles defect calculations.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"1906.10433","ref_index":33,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Itinerant Ferromagnetism in p-doped Monolayers of MoS2","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2019-06-25T10:16:09+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"DFT plus Monte Carlo simulations predict itinerant ferromagnetism with Tc exceeding 160 K in p-doped MoS2 monolayers at 9% V concentration.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null}],"limit":50,"offset":0}