Electronic structure and bulk properties of MB6 and MB12 borides
作者： G. E. Grechnev , A. E. Baranovskiy , V. D. Fil , T. V. Ignatova , I. G. Kolobov
DOI: 10.1063/1.3009588
关键词: Semiconductor 、 Crystal 、 Ab initio quantum chemistry methods 、 Ion 、 Electronic structure 、 Condensed matter physics 、 Electronic band structure 、 Orbital overlap 、 Materials science 、 Ab initio
摘要: Ab initio band structure calculations are carried out for the higher borides MB6 and MB12. High-precision measurements of elastic constants performed compounds ZrB12, HoB12, ErB12, TmB12, LuB12, YB6 LaB6 at low temperatures. The bulk properties analyzed on basis calculated equations states balanced crystal orbital overlap populations. Our indicate that hexaborides with divalent metals, CaB6, SrB6, BaB6, YbB6, semiconductors small energy gaps. metallic trivalent M atoms found to possess larger moduli values. For dodecaborides be MB12 increased filling conduction (ZrB12, HfB12, UB12) in comparison M3+B12 compounds. total different magnetic configurations YbB12 point possibility antiferromagnetic coupling between Yb3+ ions.
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