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

SUBMITTER: Rahaman MM 

PROVIDER: S-EPMC9219064 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature