Ab-initio investigation of pressure effects in spin liquid candidate Y-kapellasite
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资源简介：
DFT calculations on Y-kapellasite structure at different pressures, temperature and hydrogen position. Hydrogen_0p98 and Olex have not been uploaded since they are all the 293K_0GPa data. Each structure contains the .cif file on which the calculations have been performed and the different U potential considered. For each structure different spin configurations have been studied. The energies have been extracted from the out.txt file.
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Zenodo创建时间：
2026-07-08
