Pressure-dependent physical properties of cubic SrBO3 (B = Cr, Fe) perovskites investigated by density functional theory*

Abstract

We perform the first-principles investigations of the structural, elastic, electronic, and optical properties of SrBO3 (B = Cr, Fe) perovskites under pressure based on density functional theory (DFT). This is the first detailed pressure-dependent study of the physical properties for these compounds. The calculated structural parameters are consistent with the existing experimental results and slightly decrease with the application of pressure. The mechanical properties are discussed in detail and reveal that the SrCrO3 is harder than SrFeO3. Without pressure, these compounds behave like half-metals, confirmed by their band structure and density of states. Although the SrCrO3 retains its half-metallic nature under pressure, SrFeO3 becomes metallic for both up-spin and down-spin configuration. Both charge density and bond overlap population reveal the covalent nature of Cr–O bond and Fe–O bond in the studied compounds. The optical properties of SrBO3, also discussed for the first time, reveal some interesting results.