KV3Sb5 DFT and Wannier calculations
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资源简介：
DFT calculations for KV3Sb5 kagome metal including relaxation, self-consistent, Wannier and bands calculations for the primitive unit cell. Representative calculation for 2x2 and 2x2x2 supercell to obtain the total energies contours. The calculations were done on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de).
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Zenodo创建时间：
2026-07-02
