A density functional calculations on electronic, magnetic, optical, mechanical and half-metallic properties in molybdenum based pnictogens in GGA and GGA+U approach

Abstract

Based on density functional theory (DFT) within GGA and GGA + U approach, we present the structural, electronic, magnetic, optical, and mechanical properties of zinc blende MoX (X = As, Sb, Bi) by using the full potential linearized augmented plane wave (FP-LAPW) method. The ferromagnetic state is found to be the most stable state amongst the other non-magnetic and antiferromagnetic phases by studying the energy vs volume plots. The electronic density of states and band structure calculations predicts the metallic behavior of the compounds in GGA, whereas, by the GGA + U approach, half-metallic ferromagnetism (HMF) is predicted. The magnetic moments are observed to have integer values for the compounds exhibiting HMF that follow the Slater-Pauling rule of Zt-8. Penn's criteria are followed while studying the bandgap formation in terms of the real part of the dielectric function. Mechanical properties have been estimated by studying the elastic constants in both GGA and GGA + U approaches. The compounds exhibit 100% of spin polarization at the Fermi energy level further suiting them for spintronics applications.