Data for: Influence of changes in electronic structure on magnetocrystalline anisotropy of YCo5 and related compounds

Published: 22 April 2019| Version 1 | DOI: 10.17632/fwgwkjxwf2.1
Contributor:
Ahmad Asali

Description

Generally there are the following calculations: non spin-polarized (+optimization and relaxation), spin-polarized and spin-orbit coupling (+optimization and relaxation). If the structure has been optimized before, optimization can be omitted. For some cases spin-polarization and SOC are better carried out separately. For PrCo5, non spin-polarized makes little sense, since the magnetic structure is canted and non spin-polarized calculation can find a grossly wrong ground state. Some times the optimization and relaxation calculations are carried out simultaneously The the final calculations are for two crystallographic directions (to calculate magnetic anisotropy). The file CHGCAR has the converged densities and charges (contour plots), DOS plots are calculated from vasprun.xml and energies are read from OUTCAR. JMMM_Asali_1_hcp_Co shows the total energy calculations and the optimized and relaxed structures for hcp_Co. JMMM_Asali_2_Co5 shows the total energy calculations and the optimized and relaxed structures for Co5. JMMM_Asali_3_Co6 shows the total energy calculations and the optimized and relaxed structures for Co6. JMMM_Asali_4_YCo5 shows the total energy calculations and the optimized and relaxed structures for YCo5, but as many calculations were carried out for YCo5, not all results are taken from this calculation. But the optimized structure from this calculation was used as a starting point for other YCo5 calculations. JMMM_Asali_5_SmCo5 shows the total energy calculations of SmCo5 (the optimization was done separately). JMMM_Asali_6_PrCo5 shows the total energy calculations of PrCo5 (the optimization was done separately).

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Density Functional Theory

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