Superconductivity in high-pressure MnB4 is induced by altermagnetic spin fluctuations, yielding extended-s pairing symmetry.
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- method 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 =𝐸 𝑡𝑜𝑡 𝑋𝑞 −𝐸 𝑡𝑜𝑡 (𝑏𝑢𝑙 𝑘) − ∑︁ 𝑖 𝑛𝑖 𝜇𝑖 +𝑞 (𝐸𝐹 +𝐸 𝑉 ) +𝐸 𝑐,(1) 2 where𝐸 𝑡𝑜𝑡 (𝑋 𝑞)and𝐸 𝑡𝑜𝑡 (𝑏
- method 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
- method 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,
- background ; 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,
- method [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
- method , 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
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A Unified microscopic picture of cation and anion migration in MAPbI$_3$
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.
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Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional Materials
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.
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