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Spin polarization was included in all calculations. Note that this supercell size was chosen to minimize finite-size effects in the calculation of defect formation energies. The formation energy of a defect X in charge state is given by [23] 𝐸 𝑓 𝑋𝑞 \u0001 =𝐸 𝑡𝑜𝑡 𝑋𝑞 \u0001 −𝐸 𝑡𝑜𝑡 (𝑏𝑢𝑙 𝑘) − ∑︁ 𝑖 𝑛𝑖 𝜇𝑖 +𝑞 (𝐸𝐹 +𝐸 𝑉 ) +𝐸 𝑐,(1) 2 where𝐸 𝑡𝑜𝑡 (𝑋 𝑞)and𝐸 𝑡𝑜𝑡 (𝑏𝑢𝑙 𝑘)are the total energies of the defective and pristine supercells, respectively. The term𝑛 𝑖 represents the number of atoms of species𝑖added (𝑛 𝑖 >0) or removed (𝑛 𝑖 <0), and𝜇 𝑖 is the corresponding chemical potential. The Fermi level𝐸 𝐹 is referenced to the valence band maximum𝐸 𝑉.","citing_arxiv_id":"2605.12029"},{"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":"[42] Paul Scherrer Institute. Swissfel furka. https://www.psi.ch/en/swissfel/furka (2026). [43] Wang, Y., Fabbris, G., Dean, M. & Kotliar, G. 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End matter DFT -Electronic structure calculations were per- formed using the ViennaAb initioSimulation Pack- age (VASP) version 6.5.1 [46-50]. Standard projector augmented-wave (PAW) [51] pseudopotentials with the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) [52] were employed. The calculations used a plane-wave energy cutoff of 580 eV, a Methfessel-Paxton smearing [53] of 0.27 eV, and a 12×12×12 Γ-centeredk-point grid. Additionally, the results were verified using the PWscf package of Quantum ESPRESSO (QE) version 7.","citing_arxiv_id":"2604.21561"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Antiferromagnetic Dimers in the Parent Phase of a Correlated Kagome Superconductor","primary_cat":"cond-mat.str-el","context_text":"relatively small and thus E0 ≈ Eph. First-principles calculations The calculations were performed using density func- tional theory (DFT) with the VASP package [ 77, 78]. The energy cutoff of the plane-wave basis was chosen to be 450 eV and a Γ-centered 9 × 18× 6 k-point mesh was employed for the 4 × 1 CDW structure. In our cal- culations, the PBEsol approximation[ 79] was used and spin-orbit coupling (SOC) was not included. For all the 4× 1 P bam CDW structures generated from our high- throughput search, the lattice constants were constrained to experimentally determined values at 40 K, and the atomic coordinates were fully relaxed until the force on each atom is less than 1 meV/ ˚ A and the internal stress is less than 0.","citing_arxiv_id":"2604.15935"},{"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":"Efficient iterative schemes for ab initio total -energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186. 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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. Sci., 1996, 6, 15-50. DOI: 10.1016/0927-0256(96)00008-0 [25] Kresse , G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, ","claim_type":"method","confidence":0.9,"evidence_strength":"citation_context"},{"claim_text":"; Brocks, G.; Tao, S.; Olthof, S. Probing the Reactivity of ZnO with Per- ovskite Precursors.ACS Appl. Mater. Inter- faces2024,16, 14984-14994. (9) Semerci, A. et al. The Role of Fluorine- Functionalized Organic Spacers for De- fect Passivation and Low-Dimensional Phase Formation in 3D MAPI Perovskite So- lar Cells.Adv. Funct. Mater.2025,35, 2423109. (10) Maschwitz, T. et al. How crystallization additives govern halide perovskite grain growth.Nat. Commun.2025,16, 9894. (11) Xue, H.; Vicent-Luna,","claim_type":"background","confidence":0.9,"evidence_strength":"citation_context"},{"claim_text":"[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 calculations using a plane-wave basis set.Phys","claim_type":"method","confidence":0.85,"evidence_strength":"citation_context"},{"claim_text":", Luican-Mayer, A., Pimenta, M.A.: Selective electron-phonon coupling in dimerized 1t-TaS2 revealed by resonance raman spectroscopy. ACS Nano17(16), 15883-15892 (2023) https: //doi.org/10.1021/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 (199","claim_type":"method","confidence":0.8,"evidence_strength":"citation_context"}],"why_cited":"Pith tracks Kresse \\ and\\ author D because it crossed a citation-hub threshold. Current citing contexts most often use it as method evidence (6 contexts).","role_counts":[{"n":6,"context_role":"method"},{"n":2,"context_role":"background"}]},"error":null,"updated_at":"2026-06-05T22:00:17.558346+00:00"}},"summary":{"title":"Kresse \\ and\\ author D","claims":[{"claim_text":"performed at fixed volume until the residual forces on each atom were below0.03 eVÅ −1 , and the electronic self-consistency threshold was set to1×10 −4 eV. Spin polarization was included in all calculations. Note that this supercell size was chosen to minimize finite-size effects in the calculation of defect formation energies. The formation energy of a defect X in charge state is given by [23] 𝐸 𝑓 𝑋𝑞 \u0001 =𝐸 𝑡𝑜𝑡 𝑋𝑞 \u0001 −𝐸 𝑡𝑜𝑡 (𝑏𝑢𝑙 𝑘) − ∑︁ 𝑖 𝑛𝑖 𝜇𝑖 +𝑞 (𝐸𝐹 +𝐸 𝑉 ) +𝐸 𝑐,(1) 2 where𝐸 𝑡𝑜𝑡 (𝑋 𝑞)and𝐸 𝑡𝑜𝑡 (𝑏","claim_type":"method","confidence":0.9,"evidence_strength":"citation_context"},{"claim_text":"Supercomputer Center (SDSC) at the University of Cal- ifornia San Diego [45] (Allocation No. TG-DMR180071) for providing the computational resources used in this work. End matter DFT -Electronic structure calculations were per- formed using the ViennaAb initioSimulation Pack- age (VASP) version 6.5.1 [46-50]. Standard projector augmented-wave (PAW) [51] pseudopotentials with the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) [52] were employed. The calculations us","claim_type":"method","confidence":0.9,"evidence_strength":"citation_context"},{"claim_text":"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. Sci., 1996, 6, 15-50. DOI: 10.1016/0927-0256(96)00008-0 [25] Kresse , G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, ","claim_type":"method","confidence":0.9,"evidence_strength":"citation_context"},{"claim_text":"; Brocks, G.; Tao, S.; Olthof, S. Probing the Reactivity of ZnO with Per- ovskite Precursors.ACS Appl. Mater. Inter- faces2024,16, 14984-14994. (9) Semerci, A. et al. The Role of Fluorine- Functionalized Organic Spacers for De- fect Passivation and Low-Dimensional Phase Formation in 3D MAPI Perovskite So- lar Cells.Adv. Funct. Mater.2025,35, 2423109. (10) Maschwitz, T. et al. How crystallization additives govern halide perovskite grain growth.Nat. Commun.2025,16, 9894. (11) Xue, H.; Vicent-Luna,","claim_type":"background","confidence":0.9,"evidence_strength":"citation_context"},{"claim_text":"[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 calculations using a plane-wave basis set.Phys","claim_type":"method","confidence":0.85,"evidence_strength":"citation_context"},{"claim_text":", Luican-Mayer, A., Pimenta, M.A.: Selective electron-phonon coupling in dimerized 1t-TaS2 revealed by resonance raman spectroscopy. ACS Nano17(16), 15883-15892 (2023) https: //doi.org/10.1021/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 (199","claim_type":"method","confidence":0.8,"evidence_strength":"citation_context"}],"why_cited":"Pith tracks Kresse \\ and\\ author D because it crossed a citation-hub threshold. 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ACS Nano17(16), 15883-15892 (2023) https: //doi.org/10.1021/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.","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":"performed at fixed volume until the residual forces on each atom were below0.03 eVÅ −1 , and the electronic self-consistency threshold was set to1×10 −4 eV. Spin polarization was included in all calculations. Note that this supercell size was chosen to minimize finite-size effects in the calculation of defect formation energies. The formation energy of a defect X in charge state is given by [23] 𝐸 𝑓 𝑋𝑞 \u0001 =𝐸 𝑡𝑜𝑡 𝑋𝑞 \u0001 −𝐸 𝑡𝑜𝑡 (𝑏𝑢𝑙 𝑘) − ∑︁ 𝑖 𝑛𝑖 𝜇𝑖 +𝑞 (𝐸𝐹 +𝐸 𝑉 ) +𝐸 𝑐,(1) 2 where𝐸 𝑡𝑜𝑡 (𝑋 𝑞)and𝐸 𝑡𝑜𝑡 (𝑏𝑢𝑙 𝑘)are the total energies of the defective and pristine supercells, respectively. The term𝑛 𝑖 represents the number of atoms of species𝑖added (𝑛 𝑖 >0) or removed (𝑛 𝑖 <0), and𝜇 𝑖 is the corresponding chemical potential. The Fermi level𝐸 𝐹 is referenced to the valence band maximum𝐸 𝑉.","citing_arxiv_id":"2605.12029"},{"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":"[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 calculations using a plane-wave basis set.Phys. Rev. B54, 11169-11186 (1996). URL https://link.aps.org/doi/10.1103/PhysRevB.54.11169. [45] Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method.Phys. Rev. B59, 1758-1775 (1999).","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":"Supercomputer Center (SDSC) at the University of Cal- ifornia San Diego [45] (Allocation No. TG-DMR180071) for providing the computational resources used in this work. End matter DFT -Electronic structure calculations were per- formed using the ViennaAb initioSimulation Pack- age (VASP) version 6.5.1 [46-50]. Standard projector augmented-wave (PAW) [51] pseudopotentials with the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) [52] were employed. The calculations used a plane-wave energy cutoff of 580 eV, a Methfessel-Paxton smearing [53] of 0.27 eV, and a 12×12×12 Γ-centeredk-point grid. Additionally, the results were verified using the PWscf package of Quantum ESPRESSO (QE) version 7.","citing_arxiv_id":"2604.21561"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Antiferromagnetic Dimers in the Parent Phase of a Correlated Kagome Superconductor","primary_cat":"cond-mat.str-el","context_text":"relatively small and thus E0 ≈ Eph. First-principles calculations The calculations were performed using density func- tional theory (DFT) with the VASP package [ 77, 78]. The energy cutoff of the plane-wave basis was chosen to be 450 eV and a Γ-centered 9 × 18× 6 k-point mesh was employed for the 4 × 1 CDW structure. In our cal- culations, the PBEsol approximation[ 79] was used and spin-orbit coupling (SOC) was not included. For all the 4× 1 P bam CDW structures generated from our high- throughput search, the lattice constants were constrained to experimentally determined values at 40 K, and the atomic coordinates were fully relaxed until the force on each atom is less than 1 meV/ ˚ A and the internal stress is less than 0.","citing_arxiv_id":"2604.15935"},{"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":"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. Sci., 1996, 6, 15-50. DOI: 10.1016/0927-0256(96)00008-0 [25] Kresse , G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758 -1775. DOI: 10.1103/PhysRevB.59.1758 [26] Perdew, J.P .; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868. DOI: 10.1103/PhysRevLett.77.3865 [27] Blöchl, P .E.","citing_arxiv_id":"2604.09140"}]},"authors":[{"id":"59203588-9ff8-4472-a522-71f245960902","orcid":null,"display_name":"D. Joubert","source":"manual","import_confidence":0.72},{"id":"7312c4d3-bb6e-43d8-921f-c92663d0a213","orcid":null,"display_name":"G. Kresse","source":"manual","import_confidence":0.72}]}}