Theoretical investigation of interaction of hydrogen and intermetallic compound YCo 5

Abstract Stability, magnetic properties, electric field gradients and hyperfine fields of YCo 5 H x compounds were investigated by using DFT based calculations. Two computational approaches were employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L)APW + lo method. It was found that H atoms prefer off-centered or centered octahedral sites. Enthalpies of formation for α→β transition were calculated. Inclusion of zero-point correction reduces agreement between theoretical values of enthalpy of formation obtained from spin-polarized calculations and experimental value. Comparison of theoretical and experimental spin magnetic moments of different YCo 5 H x compounds resulted in a reasonable agreement between present theoretical results and previous experimental and theoretical data. Magnetocrystalline anisotropy energy (MAE) was calculated for intermetallic compound YCo 5 . Reasonable agreement was found between MAE obtained in the present study and the corresponding theoretical and experimental values obtained in earlier studies.