S 53 Shein, I. R. Electronic structure of new oxygen-free 38 K superconductor Ba1-xKxFe2As2 in comparison with BaFe2As2 from first principles / I. R. Shein, A. L. Ivanovskii // Письма в Журнал экспериментальной и теоретической физики. - 2008. - Т. 88, Вып. 1-2. - С. 115-118 : граф., ил. - Библиогр.: с. 118 (28 назв.) . - ISSN 0370-274X Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СВЕРХПРОВОДНИКИ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- АРСЕНИДЫ Аннотация: Based on first principles FLAPW-GGA calculations, we have investigated the electronic structure of the newly discovered oxygen-free 38 K superconductor Ba1-xKxFe2As2 in comparison with a parent phase- the tetragonal ternary iron arsenide BaFe2As2. The density of states, magnetic properties? near-Fermi bands compositions, together with Sommerfeld coefficient y and molar Pauli paramagnetic susceptibility x have been evaluated. The results obtained allow us to classify these systems as quasi-two-dimensional ionic metals, where conduction is strongly anisotropic, happening only in the (Fe-As) layres. According to our calculations, in the case of hole doping of BaFe2As2, the density of states at the Fermi level grows, which, possibly, may be a factor promoting the occurence of superconductivity for Ba1-xKxFe2As2. On the other hand, Ba1-xKxFe2As2 lies at the border of magnetic instability and pairing interactions might involve magnetic or orbital fluctuations |