The mechanical and electronic properties of spinel oxides VX2O4 (X = Mn and Fe) by first principle calculations

2019-11-25
Ylldlz, Bugra
Erkişi, Aytaç
Sürücü, Gökhan
© 2019 Author(s).We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the mechanical properties and the electronic behavior of Vanadium based Spinel Oxides VX2O4 (X=Mn and Fe) which conform Fm-3m space group with 225 space number and are promising good candidates for spintronic applications due to their half-metallic band gaps (Eg=1.71 eV for VFe2O4 and Eg = 0.53 eV for VMn2O4) in the plotted spin-polarized electronic band structure. Also, the calculated negative formation enthalpies indicate that these materials have thermodynamic stability and structural synthesizability. Additionally, the calculated elastic constants by using stress-strain approach indicate mechanical stability of above-mentioned materials.
Citation Formats
B. Ylldlz, A. Erkişi, and G. Sürücü, “The mechanical and electronic properties of spinel oxides VX2O4 (X = Mn and Fe) by first principle calculations,” 2019, vol. 2178, Accessed: 00, 2021. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85076464337&origin=inward.