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Ab initio study of the elastic and electronic properties of tetragonal Th2NiC2
I. R. Shein, A. L. Ivanovskii
This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtaine…
Electronic band structure, Fermi surface and effect of spin-orbit coupling for tetragonal low-temperature superconductor Bi2Pd from first principles
I. R. Shein, A. L. Ivanovskii
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p…
Electronic structure and chemical bonding in novel tetragonal phase Ca10(Pt4As8)(Fe2As2)5 as a parent material for the new family of high-TC iron-pnictide superconductors
I. R. Shein, A. L. Ivanovskii
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase C…
Structural, electronic properties and Fermi surface of ThCr2Si2-type tetragonal KFe2S2, KFe2Se2, and KFe2Te2 phases as parent systems of new ternary iron-chalcogenide superconductors
I. R. Shein, A. L. Ivanovskii
First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch…
Electronic band structure, Fermi surface and elastic properties of polymorphs of new 5.2K iron-free superconductor SrPt2As2 from first principles calculations
I. R. Shein, A. L. Ivanovskii
By means of the first-principles calculations, we have studied in details the structural, elastic and electronic properties of the new tetragonal CaBe2Ge2-type 5.2K superconductor…
Electronic properties of novel 6K superconductor LiFeP
I. R. Shein, A. L. Ivanovskii
Very recently, the new 6K superconductor (SC) LiFeP, the first arsenic-free analogue of the family of the so-called "111" FeAs SCs, was discovered. Here, based on first-principle F…