LDA+U study of hydrostatic pressure effect on double perovskite Sr2FeNbO6: crystal structure, mechanical and electronic properties

Abstract

Abstract To study the effect of the applied hydrostatic pressure on the crystal structure and the electronic and mechanical properties of the Sr2FeNbO6 compound, computational calculations in the density functional theory framework, with the local density approximation and Hubbard correction as it is treated by the CA-PZ exchange-correlation functional were performed. The tetragonal structure with the I4/m space group is reported stable in the range from zero to 50 GPa according to Born’s stability criterion. No crystal phase transition was found in agreement with experimental data; however, between 20 and 30 GPa, a brittle to ductile transition is confirmed by the Pugh’s criterion and Poisson’s ratio. Moreover, a change from ionic-covalent to metallic bonding is suggested by the Poisson’s ratio. This behavior is reflected in the electronic properties, through the controlled modulation of the energy bandgap (Eg (eV)) as a function of pressure, according to a fitted linear equation, Eg = (−0.016)P + 2.040. At 50 GPa, Eg value is 1.236 eV, very close to the ideal 1.34 eV, which is required for hydrogen generation and photovoltaic applications.