Abstract
Density functional theory was applied to investigate the magnetic orderings and pressure-induced magnetic phase transition of hexagonal, Fe2P-type MnRhAs. Effective exchange parameters were evaluated to measure the strength of pair-wise metal–metal magnetic couplings. Results indicate that indirect Mn⋅⋅⋅Mn exchange couplings dominate in MnRhAs. Weak direct exchange couplings for near-neighbor Rh–Rh and Rh–Mn contacts are caused by small moments on the Rh atoms. In addition, RKKY and superexchange mechanisms were used to analyze indirect Mn⋅⋅⋅Mn exchange couplings in MnRhAs. The relationship between inter-layer Mn–Mn magnetic couplings and volume changes in MnRhAs was examined to understand the pressure-induced magnetic phase transition.
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