Theoretical investigation of the elastic, electronic, superconducting, and thermal properties of newly synthesized cubic perovskite superconductor (Ba_0.54K_0.46)₄Bi₄O₁₂ (BKBO) is carried out by generalized gradient approximation (GGA) which is based on density functional theory (DFT). Comparisons are made with two recently discovered Bi-basedAA'₃B₄O₁₂-typeperovskite superconductors (Na_0.25K_0.45)Ba₃Bi₄O₁₂ and (K_1.00)(Ba_1.00)₃(Bi_0.89Na_0.11)₄O₁₂ and with available experimental data of (Ba_0.54K_0.46)₄Bi₄O₁₂ perovskite. The elastic constants, mechanical stability, machinability index, Poisson's ratio, Cauchy's pressure, elastic anisotropy, Vickers hardness and Peierls stress are all investigated. The electronic band structure, density ofstates, features of Fermi surface and distributions of charge density are studied as well. Hybridization involving Bi-6s and O-2p orbitals (dominant contribution) is observed at E_F similar to that seen in the previously published Bi-based perovskite superconductors. Both electron and hole like Fermi surfaces are seen which exhibits multiband nature of the superconductor. The flatness of the Fermi surface promotes transport features in Bi-based perovskite superconductor. The distribution of charge density of BKBO is basically spherical around all ions which essentially reveal the ionic characteristics of the material. The thermal properties, namely, Debye temperature, specific heat capacities and volume thermal expansion coefficient as a function of temperature areanalyzed with the help of quasi-harmonic Debye model. The estimated electron-phonon (e-ph) coupling constant of (Ba_0.54K_0.46)₄Bi₄O₁₂ indicates its typical nature of a strongly coupled superconductor similar to the previously studied isostructural perovskites superconductors.

通过基于密度泛函理论的广义梯度近似（GGA），对新合成的立方钙钛矿超导体（Ba _0.54 K _0.46）₄ Bi ₄ O ₁₂（BKBO）的弹性，电子，超导和热性能进行了理论研究。 （DFT）。与最近发现的两种Bi-AAAA ₃ B ₄ O _12型钙钛矿超导体（Na _0.25 K _0.45）Ba ₃ Bi ₄ O ₁₂和（K _1.00）（Ba _1.00）₃（Bi_0.89 Na _0.11）₄ O _12，并具有（Ba _0.54 K _0.46）₄ Bi ₄ O ₁₂钙钛矿的可用实验数据。研究了弹性常数，机械稳定性，可加工性指数，泊松比，柯西压力，弹性各向异性，维氏硬度和皮尔应力。研究了电子能带结构，态密度，费米表面特征和电荷密度分布。在E _F观察到涉及Bi-6 s和O-2 p轨道的杂交（主要贡献）与先前发布的铋基钙钛矿超导体相似。可以看到电子和类似费米表面的空穴，它们表现出超导体的多频带性质。费米表面的平整度促进了Bi基钙钛矿超导体的传输特性。BKBO的电荷密度分布在所有离子周围基本上是球形的，这基本上揭示了材料的离子特性。利用准谐波德拜模型分析了德拜温度，比热容和体积热膨胀系数随温度变化的热学性质。（Ba _0.54 K _0.46）₄ Bi ₄ O ₁₂的估计电子声子（e-ph）耦合常数 表示其强耦合超导体的典型性质类似于先前研究的等结构钙钛矿超导体。