Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic and thermoelectric properties of Co2MnTi and Co2VZn full heusler alloys

In the current article we have presented a thorough study on structural stability, elastic, mechanical, electronic, magnetic, thermoelectric and thermodynamic properties of Co 2 MnTi and Co 2 VZn full Heusler alloys. Density functional theory based on Wien2k computational code has been used. For the analysis of structural stability volume optimization for both materials was carried out in both Fm-3 m and F-43 m space groups. Volume optimization curves present both materials to be stable in Fm-3 m phase. For computing mechanical properties elastic constants have been used. Computed values of the elastic constants of each compound confirm its stability criteria. Cauchy pressure ( C 12 – C 44 ) and Pugh’s ratio ( B / G ) portray the materials as brittle. The electronic properties obtained by using GGA + U gave the signs of incorporation of proclaimed compounds in the category of metallic heusler alloys. The calculated non integral total magnetic moments (5.14 µ B for Co 2 MnTi and 1.05 µ B for Co 2 VZn) also confirm their metallic nature. Additionally, thermoelectric properties of both materials have been calculated by using Boltztrap code in a temperature range of 100–1000 K. Both these materials have been observed to have interesting thermoelectric properties which may be valuable in the production of energy. Lastly, the thermodynamic performance of each compound has been obtained in terms of heat capacity, thermal expansion, Grüneisen parameter and Debye temperature using quasi-harmonic Debye approximation.