Investigation of structural, electronic, magnetic and half-metallic properties in ternary zinc blende CrMoO and ScMoO by GGA and GGA+U method: First principles study.

First principles calculations of zinc blende CrMoO and ScMoO in GGA and GGA + U methods are presented. Ferromagnetic states are predicted to be more stable than that of nonmagnetic and antiferromagnetic phases. CrMoO exhibits metallic properties in GGA method, whereas in GGA + U, it exhibits half-metallic ferromagnetism (HMF). ScMoO exhibits HMF in both approaches. In GGA + U, Mo deg orbitals in CrMoO are pushed below the EF in the valence band whereas Mo dt2g orbitals are raised above the EF in the conduction band forming a band gap of about 0.88 eV in the minority spin channel. In ScMoO, Mo-d orbitals split up at the EF creating a band gap of about 0.63 eV in the minority spin channel. Half-metallic CrMoO and ScMoO have the integer valued magnetic moments of 4.00 μB and 1.00 μB respectively, The compounds ScMoO and CrMoO exhibit 100% spin polarization having applications in the field of spintronics.