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Very recently, as an important step in the development of layered Fe-freepnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered whichhas the highest TC (about 4.6 K) among all related non-doped systems. In thisLetter, we report for the first time the electronic bands, Fermi surfacetopology, total and partial densities of electronic states for BaTi2Bi2Oobtained by means of the first-principles FLAPW-GGA calculations. Theinter-atomic bonding picture is described as a high-anisotropic mixture ofmetallic, covalent, and ionic contributions. Besides, the structural andelectronic factors, which can be responsible for the increased transitiontemperature for BaTi2Bi2O (as compared with related pnictide-oxides BaTi2As2Oand BaTi2Sb2O), are discussed.

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