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The electronic ground state of the layer compoundsZrS 2, TiS2 andTiSe 2

Электронное основное состояние слоистых соединений ZrS2, TiS2 и TiSe2

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Il Nuovo Cimento B (1971-1996)

Summary

The band structures of the transition metal layer compounds ZrS2, TiS2 and TiSe2 in the 1T-phase have been determined by means of the symmetrized self-consistent OPW method. No additional constraints are set on the effective crystal potential. Energy spectra and valence charge densities are discussed. In addition, conclusions on the layer-layer interaction are drawn.

Riassunto

Si sono determinate le strutture di banda dei composti a strati dei metalli di transizione ZrS2, TiS2 e TiSe2 nella fase 1T usando il metodo OPW simmetrizzato autoconsistente. Non si sono poste ulteriori condizioni al potenziale efficace del cristallo. Si sono discussi gli spettri di energia e le densità di carica di valenza. Inoltre si traggono conclusioni sull’interazione strato-strato.

Резюме

Определяется зонная структура слоистых соединений переходных металлов ZrS2, TiS2 и TiSe2 в 1T-фазе, используя симметризованный самосогла-сованный метод ортогонализованных плоских волн. На эффективный кристал-лический потенциал не накладывается никаких ограничений. Обсуждаются энер-гетические спектры и плотности валентных зарядов. Кроме того, делаются выводы о характере взаимодействия между слоями.

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Author notes

  1. P. Krusius

    Present address: Electron Physics Laboratory, Helsinki University of Technology, SF-02150, Espoo 15, Finland

Authors and Affiliations

  1. Electron Physics Laboratory, Helsinki University of Technology, SF-02150, Espoo 15, Finland

    H. Isomäki & J. von Boehm

  2. Institute of Physics, University of Dortmund, D-4600, Dortmund 50, Germany

    P. Krusius

Authors
  1. H. Isomäki
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  2. J. von Boehm
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  3. P. Krusius
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Traduzione a cura della Redazione.

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Isomäki, H., von Boehm, J. & Krusius, P. The electronic ground state of the layer compoundsZrS 2, TiS2 andTiSe 2 . Nuov Cim B 38, 168–175 (1977). https://doi.org/10.1007/BF02723484

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  • DOI: https://doi.org/10.1007/BF02723484

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