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.

Large scale dataset of real space electronic charge density of cubic inorganic materials from density functional theory (DFT) calculations

“…Besides, the total proportions of the top 13 types account for 77% and each of them contributes more than 1%, thus screened as our target materials. Ultimately, fourteen materials with well-characterized experimental or computational images in the literature, are chosen and their corresponding electronic charge density ρ ( r ) 42 – 54 are shown in Figs. 4 – 7 .…”

“…Copyright 2012 IOP Science], and SrCrO 3 [The right panel reprint with permission from ref. 54 . Copyright 2020 IOP Science], respectively.…”

“…The selected materials with diverse crystal structures and elements, cover extensive research areas, such as the full Heusler alloys Ni 2 MnSn (mp-20440) 51 , the host-guest thermoelectric materials CoSb 3 54 , 55 (mp-1317), the alkaline tetrahydroborides NaBH 4 (mp-976181) 50 , the spinel oxides MgAl 2 O 4 (mp-3536) 49 , even the rare earth pyrochlores Ho 2 Ti 2 O 7 (mp-33948) 53 , etc. Each material stands for one type, which has similar structures yet different chemical constituents.…”

Perovskite-structure TlBO3 (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme

“…56 Z. Hasan et al investigated the ABO 3 type perovskite AMoO 3 , 57 where A is Ca, Sr, SrBO 3 (ref. 58) and B is Cr, Fe, and SrFeO 3 , 59 with density functional theory (DFT) and found them to be mechanically stable at different pressures along with other physical properties. LnCrO 3 , 60–62 which crystallizes in GdFeO 3 and BiFeO 3 with similar structured perovskites, were studied and found to have applications in thin-film devices.…”

Theoretical and Experimental Studies of Charge Ordering in CaFeO3 and SrFeO3 Crystals

“…As a result, has a cubic structure (space group ) [ 4 ] and exhibits metallic conductivity, [ 5 ] whereas shows a structural phase transition from the metallic orthorhombic (space group ) charge‐delocalized state to the insulating monoclinic (space group ) charge disproportionation state below room temperature as revealed by X‐ray and neutron diffraction data. [ 6,7 ] Theoretical studies on these materials focused so far on magnetic structure, [ 8,9 ] effects of non‐stoichiometry and defect ordering, [ 10,11 ] doping, [ 12–14 ] vacancy migration. [ 15 ] Several ab initio methods were used here, including DFT + U, [ 12 ] quantum Monte Carlo, [ 15 ] APW [ 8 ] , and state‐of‐the‐art hybrid DFT.…”