Pressure-dependent physical properties of cubic Sr BO3 ( B=Cr, Fe) perovskites investigated by density functional theory

doi:10.1088/1674-1056/abab7f

摘要/Abstract

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.

Key words: density functional theory (DFT), effects of pressure, electronic band structure, optical properties

中图分类号:

31.15.E-

62.20.-x (Mechanical properties of solids) 71.20.-b (Electron density of states and band structure of crystalline solids) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

. [J]. 中国物理B, 2020, 29(12): 123101-.

Md Zahid Hasan, Md Rasheduzzaman, and Khandaker Monower Hossain. Pressure-dependent physical properties of cubic Sr BO₃ ( B=Cr, Fe) perovskites investigated by density functional theory[J]. Chin. Phys. B, 2020, 29(12): 123101-.

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Pressure-dependent physical properties of cubic Sr BO₃ ( B=Cr, Fe) perovskites investigated by density functional theory

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