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- W2894989546 abstract "Abstract Using the full-potential linearised augmented plane wave method and the PBE generalized gradient approximation, the electronic structure properties of SrAFe4As4 (A = Rb and Cs) superconductors were determined and compared with those of their parents SrFe2As2 (Fmmm), SrFe2As2 ( I 4 / mmm ), RbFe2As2 and CsFe2As2. It is found that associated with the Van Hove singularities, densities of states of SrAFe4As4 around Fermi energy level, mostly caused by Fe-3d orbitals, are relatively high but not enough to account for enhancement of T c in these materials. We suggest rather a relationship between T c values and interband scattering strength, which depends on the number of electronic bands crossing E F and forming hole-like pockets around the Γ point and electron-like pockets at the corners of Brillouin zone. It is established that Fermi surfaces of SrAFe4As4 are described by 2D and manifest the behaviour of ± s-wave gap in Cs- and nodal gap in Rb-based. Electron Localization Function demonstrates the presence of both valence and metallic bondings. However, there is a stronger covalent bonding in AFe2As2 than in SrAFe4As4, suggesting that the weakness of covalency accompanies higher T c values." @default.
- W2894989546 created "2018-10-12" @default.
- W2894989546 creator A5000321582 @default.
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- W2894989546 date "2019-01-01" @default.
- W2894989546 modified "2023-09-26" @default.
- W2894989546 title "DFT study of electronic structure properties of SrAFe4As4 (A = Rb and Cs) superconductors" @default.
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- W2894989546 doi "https://doi.org/10.1016/j.commatsci.2018.09.052" @default.
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