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• W3213020947 endingPage "139208" @default.
• W3213020947 startingPage "139208" @default.
• W3213020947 abstract "• Effects of metal (Nb, Cr, and V) doping on the physical properties of SrCoO 3 are investigated. • The lattice parameters are increased after doping. • The metallic nature of the studied phases is predicted. • The pure phase is more ductile and anisotropic than that of other studied phases. This work employs density functional theory to calculate the structural, electronic, and mechanical properties of SrCo 1-x M x O 3 ( M = Cr, V, and Nb; x = 0 and 0.1), to explore the effects of doping elements. The thermodynamic and mechanical stability of the studied phases are manifested by the calculated formation enthalpy and elastic constants, respectively. The lager ionic radious of doping elements than that of Co enlarges the lattice parameters of SrCoO 3 . The indication of metallic behavior of pure and doped phases is justified by the band structure and density of states. The densely populated valence band carriers near the Fermi level are mostly responsible for the conducting nature of the systems under study. The present calculations demonstrate the ductile nature of pure and doped phases of SrCoO 3 , among which the pure phase is more ductile than that of other phases. Similarly, this phase also exhibits the highest anisotropic nature among all the studied phases, as evidenced by several anisotropy indices." @default.
• W3213020947 created "2021-11-22" @default.
• W3213020947 creator A5036543430 @default.
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• W3213020947 date "2022-01-01" @default.
• W3213020947 modified "2023-09-29" @default.
• W3213020947 title "Unraveling the effects of metal incorporation in cubic perovskite SrCoO3 by partially replacing Co atoms" @default.
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• W3213020947 doi "https://doi.org/10.1016/j.cplett.2021.139208" @default.
• W3213020947 hasPublicationYear "2022" @default.
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