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【拓扑材料计算软件包】

• 不可约表示计算代码: IRVSP and IR2PW
Gao, J. et al. "IRVSP: to obtain irreducible representations in the VASP", Comput. Phys. Comm. 261, 107760 (2021).
Zhang, R. et al. "Large shift current, π Zak phase and unconventional nature of Se and Te", Phys. Rev. Research 5, 023142 (2023).


• 晶体的原子能带表示: POS2ABR
Nie, S. et al. "Application of topological quantum chemistry in electrides", Phys. Rev. B 103, 205133 (2021).
Nie, S. et al. "Six-fold Excitations in Electrides", Phys. Rev. Research 3, L012028 (2021).


• 常用的能带表示分解: EBR/ABR decomposition
Gao, J. et al. "Unconventional materials: the mismatch between electronic charge centers and atomic positions", Sci. Bull. 67 (6), 598-608 (2021).


• (非)磁性拓扑材料计算: POS2MSG and TopMat
Gao, J. et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022).