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Studies on the band structures of some low‐temperature superconductors
Author(s) -
Cai ShuHui,
Liu ChunWan
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:4<459::aid-qua8>3.0.co;2-v
Subject(s) - electronegativity , superconductivity , electronic band structure , chemistry , extended hückel method , condensed matter physics , steric effects , crystal (programming language) , metal , chemical bond , electronic structure , binding energy , series (stratigraphy) , group (periodic table) , crystallography , computational chemistry , molecular orbital , molecule , atomic physics , physics , stereochemistry , paleontology , organic chemistry , computer science , biology , programming language
In the present article, the electronic energy‐band structures of 20series of low‐temperature superconductors were investigated employing thetight‐binding method within the extended Hückel approximation. Theenergy bands, the densities of states, and the crystal orbital overlappopulations of them are discussed. It is found that, for the crystals inthe same series with the same structure type and the component elements inthe same group of the periodic table, their overall energy‐band structuresare similar to each other. The analysis of their chemical bondings showsthat the stronger bonding is generally correlated with the lowersuperconducting transition temperature to some extent. The higher T c 's of 4 d metals or compoundsrelative to those of the corresponding 5 d crystals are mainly due tothe difference of the electronegativities of metal atoms, while the stericeffects play a more important role in the higher T c of 4 d crystals than do those of thecorresponding 3 d crystals. © 1997 John Wiley & Sons,Inc. Int J Quant Chem 64 : 459–472, 1997