Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO3 (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights.

Abstract

The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO3 (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+U formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively. The mechanical behaviors of AVO3 are discussed on the basis of the results of elastic constants, elastic moduli, Peierls stress, and Vickers hardness. The nature of the ductile–brittle transition of AVO3 compounds was confirmed by the values of Pugh’s ratio, Poisson’s ratio, and Cauchy pressure. The electronic band structures, as well as density of states, reveal the half-metallic behavior of BaVO3 and SrVO3. However, CaVO3 and MgVO3 exhibit spin-gapless and magnetic semiconductor characteristics, respectively. The microscopic origin of the transition from the half-metallic to semiconductor nature of AVO3 is rationalized using electronic properties. The presence of covalent, ionic, and metallic bonds in AVO3 compounds is found by the analysis of bonding properties. The single-band nature of half-metallic AVO3 is seen by observing hole-like Fermi surfaces in this study. Furthermore, the various thermodynamic and optical properties are calculated and analyzed. The refractive index suggests that AVO3 could be a potential candidate for applications to high-density optical data storage devices.