First principle calculations on structural, electronic, and magnetic properties of CdMAs2 (M = Sc, Ti, V) chalcopyrites

Abstract

Structural, electronic, and magnetic properties of ternary CdMAs2 (M = Sc, Ti, and V) compounds in the chalcopyrite structure have been studied using full-potential linearized augmented plane wave method based on density functional theory. We present a detailed study of electronic band structure, density of states, and magnetic moment of all three compounds within local spin density approximation and generalized gradient approximation. CdMAs2 compounds are derived from chalcopyrite structured CdGeAs2 with the substitution of transition metal (TM) atoms at Ge site. Negative values of formation energy signify that these materials are stable in chalcopyrite structure. Spin-polarized calculations show that the substitution of TM atoms at the group IV site influences the appearance of ferromagnetic state (FM) in CdScAs2 and CdVAs2 compounds. FM in CdScAs2 and CdVAs2 compounds is mainly due to the strong spin polarization of 3d states of M cations and 4p states of As anion. CdVAs2 also exhibits half metallic ferromagnetism with an integer magnetic moment of 1.00μB per formula unit. However, there is no effective spin-polarization of energy states at the Fermi level in CdTiAs2 compound and shows a non-magnetic behaviour.