Electronic and magnetic structure of ternary transition metal arsenides related to the Fe 2X type (X = P, As)

Abstract

The spin-polarized KKR-CPA band structure calculations were done by KKR-CPA method on Mn 2 − x Cr x As series [both in ferromagnetic (FM) and anti-ferromagnetic (AFM) state, guided by the neutron diffraction measurements on CrMnAs. Our results show a specific evolution of the electronic structure. Going from AFM Mn 2As to AFM CrMnAs, we found that the magnetic moments on Cr-atoms change a sign, crossing zero-value near x ≈ 0.5. For the hexagonal CrNiAs compound, the present KRR results, reveal a significant effect of lattice parameters on magnetic properties. Computer a and c lattice constants by minimizing total energy are 2–3% smaller than found in a new neutron diffraction experiment (at T = 117 K). Generally, our computations of the magnetic moments are in quite good agreement wih values deduced from neutron data.