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arXiv 1302.0108cond-mat.supr-concond-mat.mtrl-sci
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第一性原理研究新型无Fe层状超导体BaTi2Bi2O的电子性质和费米面

Electronic properties and Fermi surface for new Fe-free layered superconductor BaTi2Bi2O from first principles

D. V. Suetin, A. L. Ivanovskii

摘要:

最近,作为层状无铁磷属氧化物超导体发展的重要一步,新相BaTi_2Bi_2O被发现,它在所有相关的非掺杂系统中具有最高的TC(约4.6K)。本文首次报道了用FLAPW-GGA方法计算BaTi_2Bi_2O晶体的电子能带、费米面拓扑、电子态的总密度和分密度。原子间的键合图像被描述为金属、共价键和离子贡献的高度各向异性的混合物。此外,还讨论了BaTi_2Bi_2O相变温度升高的结构和电子因素(与相关的磷属氧化物BaTi_2As_2O和BaTi_2Sb_2O相比)。

英文摘要:

Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we report for the first time the electronic bands, Fermi surface topology, total and partial densities of electronic states for BaTi2Bi2O obtained by means of the first-principles FLAPW-GGA calculations. The inter-atomic bonding picture is described as a high-anisotropic mixture of metallic, covalent, and ionic contributions. Besides, the structural and electronic factors, which can be responsible for the increased transition temperature for BaTi2Bi2O (as compared with related pnictide-oxides BaTi2As2O and BaTi2Sb2O), are discussed.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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