Theoretical Investigation of Structural, Elastic and Electronic Properties of SnHfO3 Compound: Ab Initio Calculations

Abstract

Perovskite materials are intensively investigated due to their potential used in diverse applications. In This study structural, electronic, elastic and magnetic properties of cubic SnHfO3 material have been investigated using the gradient generalized approximation GGA within the framework of Density Functional Theory (DFT). We have calculated the structural properties such as the equilibrium lattice constant, the bulk modulus and it is pressure derivative and they are in good agreement with the available data. Additionally, the results show that our material is stable in non-magnetic phase via the ferro- magnetic one. Furthermore, to confirm the stability for material of title, the elastic properties have been studied in detail and it is concluded that SnHfO3 is elastically stable. The magnetic moment is also discussed in our study; we find that the main contribution to the total magnetic moments comes from the oxygen atom, while the contributions of Sn and Hf atoms are very small. Finally, the electronic band structures reveal that this material exhibits a direct band gap (X-X) semiconductor by using GGA approximation.