CuMn-V compounds: a transition from semimetal low-temperature to semiconductor high-temperature antiferromagnets

Abstract: We report on a theoretical and experimental study of CuMn-V antiferromagnets. Previous works showed low-temperature antiferomagnetism and semimetal electronic structure of the semi-Heusler CuMnSb. In this paper we present theoretical predictions of high-temperature antiferromagnetism in the stable orthorhombic phases of CuMnAs and CuMnP. The electronic structure of CuMnAs is at the transition from a semimetal to a semiconductor and we predict that CuMnP is a semiconductor. We show that the transition to a semiconductor-like band structure upon introducing the lighter group-V elements is present in both the metastable semi-Heusler and the stable orthorhombic crystal structures. On the other hand, the orthorhombic phase is crucial for the high N\'eel temperature. Results of X-ray diffraction, magnetization, transport, and neutron diffraction measurements we performed on chemically synthesized CuMnAs are consistent with the theory predictions.