Yu Jun Zhao

Structural, electronic and magnetic properties of chalcopyrite magnetic semiconductors: A first-principles study

Stimulated by recent experimental observations of room-temperature ferromagnetism of MnxCd1−xGeP2 and MnxZn1−xGeP2, we investigate the structural, electronic, and magnetic properties of this class of systems (II–Ge–V2, II=Zn, Cd, and V=As, P) as a function of Mn concentration and chemical constituents by means of first-principles density-functional- theory-based codes. Our calculations indicate that, for Mn substituting the II element, the antiferromagnetic alignment is the most stable ordering for all the systems studied. For Zn- and Cd-rich systems, the total magnetic moments per Mn atom of the ferromagnetic phase is very close to the ideal value of 5u2009μB, since the Mnu200a3d states in the minority spin channel are nearly empty; on the other hand, for Mn rich compounds, the stronger p–d hybridization lowers the total magnetic moment to about 4.4u2009μB.