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.
Highlights
Double-zeta (ζ) polarized basis set is applied for expanding the electron wave function and GGA (Generalized-gradient approximation) for exchange-correlation functional
SUMMARY AND CONCLUSIONS First principle investigations are performed of full Heusler compounds Co2VZ (Z= As, B, In, Sb)
Two computational codes are applied for above properties of Co2VZ (Z= As, B, In, Sb) compounds
Summary
ELECTRONIC, OPTICAL, ELASTIC AND MAGNETIC PROPERTIES OF CO2VZ (Z= As, B, In, Sb) FULL HEUSLER COMPOUNDS. Heusler alloys represent high magnetic moment and Curie temperature [9] Due to such type of electronic and magnetic characteristics, half metallic ferromagnetic materials have wide application in Spintronics devices, such as magnetic tunneling junctions with tunnel magneto-resistance (TMR), magnetic sensors, spin torque oscillators (STO), non-volatile magnetic memory, spin light emitting diodes (LED) and so on. We have performed the first principle calculation of the structural, electronic, optical, elastic and magnetic properties of Co2VZ (Z= As, B, In, Sb) compounds, by using WIEN2k code and Atomistic Tool Kit-Virtual NanoLab (ATK-VNL) code within Generalized-gradient approximation (GGA) for exchange correlation functions.
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