首页|Unraveling the effects of metal incorporation in cubic perovskite SrCoO3 by partially replacing Co atoms
Unraveling the effects of metal incorporation in cubic perovskite SrCoO3 by partially replacing Co atoms
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NSTL
Elsevier
This work employs density functional theory to calculate the structural, electronic, and mechanical properties of SrCo1-xMxO3 (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 SrCoO3. 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 SrCoO3, 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.
Doped perovskiteDFT calculationsStructural propertiesElectronic band structureMechanical propertiesMAGNETIC-PROPERTIESNEXT-GENERATIONSRMO3 MEVOLUTIONPRESSUREMN
Mitro, S. K.、Hossain, Khandaker Monower、Ahmad, Sohail
NSTL
Elsevier
