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ЖУРНАЛЫ // Письма в Журнал экспериментальной и теоретической физики // Архив

Письма в ЖЭТФ, 2013, том 97, выпуск 4, страницы 248–252 (Mi jetpl3360)

Эта публикация цитируется в 7 статьях

КОНДЕНСИРОВАННОЕ СОСТОЯНИЕ

Electronic properties and Fermi surface for new Fe-free layered pnictide-oxide superconductor BaTi$_2$Bi$_2$O from first principles

D. V. Suetin, A. L. Ivanovskii

Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences

Аннотация: Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi$_2$Bi$_2$O was discovered which has the highest $T_C$ (${\sim}\,4.6\,$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 BaTi$_2$Bi$_2$O 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 BaTi$_2$Bi$_2$O (as compared with related pnictide-oxides BaTi$_2$As$_2$O and BaTi$_2$Sb$_2$O), are discussed.

Поступила в редакцию: 21.01.2013

Язык публикации: английский

DOI: 10.7868/S0370274X13040115


 Англоязычная версия: Journal of Experimental and Theoretical Physics Letters, 2013, 97:4, 220–225

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