Density functional theory study of a new Bi-based (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 double perovskite superconductor

• Published in: Computational materials science Vol. 138; pp. 160 - 165
• Main Authors: Rubel, Mirza H.K., Hadi, M.A., Rahaman, M.M., Ali, M.S., Aftabuzzaman, M., Parvin, R., Islam, A.K.M.A., Kumada, N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-10-2017
• Subjects: Bi-based superconductor; DFT calculations; Electronic structures; Mechanical properties; Mechanical properties; Bi-based superconductor; Electronic structures; DFT calculations
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.06.030

Fermi surface of (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 double perovskite.
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•We employ DFT calculations to explore the properties of (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12.•The calculated lattice constant value agrees reasonably with the experimental result.•The mechanical stability of the compound is ensured with its elastic constants.•The electron charge density map shows the isotropic nature of charge distribution.
A new single-phase double perovskite superconductor (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 with a Tc∼31.5K has been recently synthesized via the hydrothermal route. In the present study, we employ DFT (density functional theory) calculations to investigate the properties (structural, mechanical, electronic, Fermi surface, charge density) of this new superconductor. The calculated lattice constant is in good agreement with the experimental result. The elastic constants, bulk modulus, shear modulus, Young’s modulus, elastic anisotropy of crystal, Peierls stress, and Debye temperature are calculated and used to explain the mechanical behavior of this newly synthesized perovskite. The calculated electron density of states (DOS) indicates strong ionic interactions that are present in the Na-O-Bi planes. Both the electron and hole like bands form the Fermi surface and exhibit the multi-band nature of the compound. The electron charge density map shows the isotropic nature of charge distribution.