Electronic band structure of low-temperature YB12, YB6 superconductors and layered YB2, MgB.pdfVIP

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Electronic band structure of low-temperature YB12, YB6 superconductors and layered YB2, MgB.pdf

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Electronic band structure of low-temperature YB12, YB6 superconductors and layered YB2, MgB

a r X i v : c o n d - m a t / 0 2 0 2 0 1 5 v 3 [ c o n d - m a t .s u p r - c o n ] 6 F e b 2 0 0 2 1 Electronic band structure of low-temperature YB12, YB6 superconductors and layered YB2 , MgB2 diborides I.R. Shein?, S.V. Okatov, N.I.Medvedeva and A.L. Ivanovskii Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620219, Ekaterinburg, Russia Electronic band structure of boron-rich low-temperature superconductors UB12-like dodecaboride YB12 and CaB6-like hexaboride YB6 are investigated using the first-principle FLMTO calculations and compared with one for layered YB2 and the new ”medium-Tc” superconductor MgB2 diborides. PACS: 71.15.La, 74.25.Jb Keywords: electronic band structure, superconductors, hexaboride, dodecaboride. 1. Introduction The discovery of the superconductivity in MgB2 (TC ≈ 40 K) [1] and creation of promis- ing materials based thereon (in the form of single crystals, ceramics, thin films, tapes and wires, see reviews [2,3] have attracted a great deal of inter- est in superconducting properties of other boron- containing phases. Comparison between different classes of binary (semi-(M2B), mono-(MB), di- (MB2), tetra- (MB4)) and some highest borides (hexa-(MB6), dodeca-(MB12) and MB66-like borides), ternary and quaternary borides (review [3]) shows that the majority of known superconductors (SC) are found among low-boron-containing compounds (B/M ≤ 2 - 2.5), in which B atoms are in the form of isolated groups (atoms) or planar sublat- tices (boron sheets). The superconducting state is far less typical of highest borides (B/M ≥ 6) having a structure made up of stable polyhedra of boron atoms (octahedra B6 (MB6), icosahe- dra B12 (MB12) or their combination (MB66)). Among a large number of these boron-rich phases, the low-temperature superconductivity was ob- served only for eight compounds: MB6 (M = Y, La, Th, Nd) and MB12 (M = Sc, Y, Zr, Lu) [3]. It is significant that (i) lower borides of these met- ? E-mail