The effect of silicon vacancies on the electron structure of yttrium disilicide
L Magaud; J P Julien; F Cyrot-Lackmann; L Magaud; Lab. d'Etudes des Proprietes Electron. des Solides, CNRS, Grenoble, France; J P Julien; Lab. d'Etudes des Proprietes Electron. des Solides, CNRS, Grenoble, France; F Cyrot-Lackmann; Lab. d'Etudes des Proprietes Electron. des Solides, CNRS, Grenoble, France
Журнал:
Journal of Physics: Condensed Matter
Дата:
1992-06-15
Аннотация:
Ab initio calculations of the electronic structure of yttrium disilicide have been performed using the LMTO-ASA method (linear muffin-tin orbitals in the atomic sphere approximation). Two different cases have been investigated: stoichiometric YSi<sub>2</sub> and silicon-deficient YSi<sub>1.7</sub> where one silicon atom out of every six is missing. The authors show that the main effect of these vacancies is to shift the Fermi level towards a region of much lower density, thus stabilizing the structure.
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