Electronic, Optical, Elastic and Magnetic Properties of Co2VZ (Z= As, B, In, Sb) Full Heusler Compounds

Abstract

Here in, we have investigated electronic, optical, elastic and magnetic properties of Co2VZ (Z= As, B, In, Sb) full Heusler compounds by using two different computational methods. One is full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k and second one is pseudo potential method as implemented in Atomistic Tool Kit-Virtual NanoLab (ATK-VNL). All these compounds shows zero band gaps in majority spin channel in both computational codes and in minority-spin conduction band or valence band crosses the Fermi level. Magnetic moment calculated by these compounds Co2VZ (Z= As, B, In, Sb) are 3.64 and 3.76, 2.00 and 1.97, 1.99 and 1.99, 3.96 and 3.82µB in WIEN2k and ATK-VNL simulation codes respectively. Optical properties of these compounds such as reflectivity, refractive index, excitation coefficient, absorption coefficient, optical conductivity and electron energy loss have been analyzed. Absorption coefficient and electron energy-loss function values are increases as we increase the value of energy. Absorption and reflection are inversely proportional to each other at same instant of time. Pugh’s ratio B/G is greater than 1.75 for Co2VZ (Z= B, In, Sb) compounds showing ductile in nature, but B/G value for Co2VAs is less than 1.75, so this compound is brittle in nature . Values of Cauchy pressure (CP = C12 – C44) derived and these compounds Co2VZ (Z= As, B, In, Sb) shows metallic nature.