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

Abstract

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.

7 pages, 3 figures

References in corpus (4)

• High-temperature superconductivity in iron-based materials
• Ba1-xNaxTi2Sb2O (0.0 <= x <= 0.33): A Layered Titanium-based Pnictide Oxide Superconductor
• Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles
• Band structure of (Sr3Sc2O5)Fe2As2 as a possible parent phase for new FeAs superconductors

Cited by in corpus (3)

• Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors
• Superconductivity in titanium-based pnictide oxide compounds
• Nematic transition and highly two-dimensional superconductivity in BaTi${}_2$Bi${}_2$O revealed by ${}^{209}$Bi-nuclear magnetic resonance/nuclear quadrupole resonance measurements