Theoretical investigation of the electronic and thermoelectric behavior of CoV_2O_4 alloy

摘要

Density functional theory (DFT) within Wien2k code is utilized to compute the mechanical, thermal, electronic, magnetic and thermoelectric properties of the cubic spinel CoV_2O_4. The ground state lattice constant of CoV_2O_4 alloy agrees with previous literature. The calculated elastic constants of CoV_2O_4 predict that the present alloy is anisotropic, elastically stable and brittle. Beneficial acoustical applications are expected for the present alloy due to its high calculated Debye temperature and average sound velocities values. The longitudinal and transverse sound velocities modes of vibrations are found maximum along [110] directions compared to [100] and [111] directions. The calculated DOS and band structure show that CoV_2O_4 is electronically stable. The present alloy possesses a total magnetic moment of 12.0 μB and is classified as a half-metallic ferromagnet. CoV_2O_4 shows n-type behavior and favors holes as charge carriers. The present alloy owns beneficial thermoelectric properties and can be used in thermoelectric applications.