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

Md Mijanur Rahaman; Khandaker Monower Hossain; Mirza Humaun Kabir Rubel; A K M Azharul Islam; Seiji Kojima

doi:10.1021/acsomega.2c01630

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

ACS Omega. 2022 Jun 9;7(24):20914-20926. doi: 10.1021/acsomega.2c01630. eCollection 2022 Jun 21.

Authors

Md Mijanur Rahaman¹, Khandaker Monower Hossain¹, Mirza Humaun Kabir Rubel¹, A K M Azharul Islam^{2

3}, Seiji Kojima⁴

Affiliations

¹ Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh.
² Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.
³ International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh.
⁴ Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan.

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.