{"work_id":"c658ea72-5496-4b73-8f35-66cd15152258","graph":{"co_cited":[{"title":"and Burke, Kieron and Ernzerhof, Matthias , month = oct, year =","work_id":"6c507f87-3543-449a-b6ee-8de94abe223e","shared_citers":19},{"title":"Blöchl, Projector augmented-wave method, Phys","work_id":"24040a5e-df87-417b-983a-2b2d910eb2cb","shared_citers":19},{"title":"Kresse \\ and\\ author D","work_id":"080f1633-59ae-4cf3-95ad-8af1488c3fe4","shared_citers":18},{"title":"1996 , issn =","work_id":"9b60d0e9-e4cc-4b9e-9074-4c25bd871c75","shared_citers":13},{"title":"Kresse \\ and\\ author J","work_id":"fd959622-d535-40af-bd98-ee53fe640e84","shared_citers":9},{"title":"APL Materials , author =","work_id":"aba69f68-41fe-4052-958c-9133f2da9435","shared_citers":6},{"title":"Python M aterials G enomics (pymatgen): A robust, open-source P ython library for materials analysis","work_id":"af1629ce-87c7-42d5-8880-289661d4835c","shared_citers":6},{"title":"Dudarev; G.A","work_id":"017c7123-061c-4035-9ba8-5fbaa3e6993d","shared_citers":5},{"title":"Impurity spectra of graphene unde r electric and magnetic fields","work_id":"0e1cfea8-2230-4913-91c7-a8ac9eb1a51d","shared_citers":5},{"title":"Uberuaga, and Hannes Jónsson","work_id":"af0385da-8bcb-4af9-9ca4-3c4293f4745f","shared_citers":5},{"title":"and Ruzsinszky, Adrienn and Csonka, Gábor I","work_id":"f586f234-3cf1-42fe-88a5-488d30d4bcea","shared_citers":4},{"title":"Momma, F","work_id":"e3b2ecc9-0b91-45b9-9a40-65fe999a0461","shared_citers":4},{"title":"Physical Review Letters 85(10), 2200–2203 (2000)","work_id":"4deaf489-c81b-4322-bb0a-41188b0ad4db","shared_citers":4},{"title":"Self-interaction correction to density-functional approximations for many-electron systems","work_id":"f3e1a507-460c-4b27-9fd8-bbe517ea7e66","shared_citers":4},{"title":"ˇSmejkal, J","work_id":"e0c3eb4b-04c5-4633-82bb-bf06f4446bc6","shared_citers":4},{"title":"The atomic simulation environment—a Python library for working with atoms.Journal of Physics: Condensed Mat- ter, 29(27):273002, June 2017","work_id":"dbab0c44-184f-4d9a-8508-4cf5dcc31335","shared_citers":4},{"title":"The Journal of Chemical Physics , author =","work_id":"ccdb9caa-97ca-4d1d-9a1c-8b250e96933e","shared_citers":4},{"title":"and Hafner, J","work_id":"0d49424c-2812-44b0-ad24-583cd93fc106","shared_citers":3},{"title":"Bartók, Risi Kondor, and Gábor Csányi","work_id":"e9773ddd-1a8c-4ce0-81d4-f4cff1f037ff","shared_citers":3},{"title":"Grimme, J","work_id":"a4a35b6d-3b8f-435b-b285-06091311d3f6","shared_citers":3},{"title":"Grimme, S","work_id":"0956cd09-c131-4f58-b2eb-620615e690b9","shared_citers":3},{"title":"Monkhorst, J.D","work_id":"0160be13-2bd3-40fc-b772-4cdb83de4099","shared_citers":3},{"title":"Physical Review 136(3B), B864–B871 (1964)","work_id":"d8311ac4-272f-400c-9a8d-a112b6b9cc57","shared_citers":3},{"title":"ˇSmejkal, J","work_id":"580b6728-9829-43bf-a84f-139c70ad688a","shared_citers":3}],"time_series":[{"n":4,"year":2019},{"n":1,"year":2023},{"n":4,"year":2025},{"n":37,"year":2026}],"dependency_candidates":[{"n":1,"role":"method","polarity":"use_method","paper_title":"Anisotropic Dopant and Strain Architectures in WS$_2$ Nanocrystals Driven by Growth Kinetics","primary_cat":"cond-mat.mtrl-sci","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":"2605.13577"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Vacancy-Enhanced $N-N$ Bonding and Deep Level Complex Defect Formation in $\\beta-Ga_2O_3$","primary_cat":"cond-mat.mtrl-sci","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":"2605.12029"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates","primary_cat":"cond-mat.mtrl-sci","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":"2605.11610"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Seeing the forbidden: overcoming optical selection rules through nanophotonic integration","primary_cat":"physics.optics","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":"2605.04277"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Polaron Conductivity in $\\alpha$-Fe2O3 Quenched by Adsorbed NO2","primary_cat":"cond-mat.mtrl-sci","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":"2604.26372"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Coherent spin waves in a maximal entropy phase","primary_cat":"cond-mat.str-el","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":"2604.23597"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Superconductivity induced by altermagnetic spin fluctuations in high-pressure MnB$_4$","primary_cat":"cond-mat.supr-con","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":"2604.21561"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Pressure-Tuned Competing Electronic States in Layered Tellurides","primary_cat":"cond-mat.str-el","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":"2604.21336"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Towards Non-van der Waals 2D Topological Insulators","primary_cat":"cond-mat.mtrl-sci","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":"2604.14976"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects","primary_cat":"cond-mat.mtrl-sci","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":"2604.11675"},{"n":1,"role":"method","polarity":"use_method","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","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":"2604.09140"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4","primary_cat":"cond-mat.mtrl-sci","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":"2604.08376"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Symmetry-guided and AI-accelerated design of intercalated transition metal dichalcogenides for antiferromagnetic spintronics","primary_cat":"cond-mat.mtrl-sci","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":"2604.07689"},{"n":1,"role":"method","polarity":"use_method","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","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":"2604.06114"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Optoelectronic and Thermoelectric Properties of High-Performance AlSb Semiconductors","primary_cat":"cond-mat.mtrl-sci","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":"2604.06294"},{"n":1,"role":"method","polarity":"use_method","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","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":"2604.05784"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data","primary_cat":"cs.DB","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":"2604.06230"}]}}