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

Published: 17-05-2019| Version 1 | DOI: 10.17632/g4yc9wpvff.1
Contributor:
Ahmad Asali

Description

Calculation steps (general): 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. Some times the optimization and relaxation calculations are carried out simultaneously. The the final calculations are for two crystallographic directions (to calculate magnetocrystalline anisotropy energy). CHGCAR has the converged densities and charges (contour plots), DOS plots are calculated from vasprun.xml and energies are read from OUTCAR. File 1) 1_hcp_Co - total energy calculations and the optimized and relaxed structures. File 2) 2_Co5 - total energy calculations and the optimized and relaxed structures. File 3) 3_Co6 - the total energy calculations and the optimized and relaxed structures. File 4) 4_YCo5 - total energy calculations and the optimized and relaxed structures, 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. File 5) 5_YCo5_d(c) - total energy calculation with lattice parameter "c" varied. File 6) 6_YCo5_d(a) - total energy calculation with lattice parameter "a" varied. File 7) 7_YCo4Fe_2c - total energy calculation of substituted compound with Fe at T(2c) site, optimized, relaxed. File 8) 8_YCo4Fe_3g - total energy calculation of substituted compound with Fe at T(3g) site, optimized, relaxed. File 9) 9_YCo4Cu_2c - total energy calculation of substituted compound with Cu at T(2c) site, optimized, relaxed. File 10) 10_YCo4Cu_3g - total energy calculation of substituted compound with Cu at T(3g) site, optimized, relaxed. File 11) 11_PrCo5 - total energy calculation. File 12) 12_SmCo5 - total energy calculation, no optimization or relaxation. File 13) 13_SmCo5_opt - total energy calculation, optimized and relaxed. File 14) 14_SmCo4Fe_3g - total energy calculation of substituted compound with Fe at T(3g) site, optimized, relaxed. File 15) 15_SmCo4Cu_2c - total energy calculation of substituted compound with Cu at T(2c) site, optimized, relaxed.

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