Pressure-Induced Changes in the Structure and Band Gap of CsGeX3 (X = Cl, Br) Studied by Electronic Band Structure Calculations

Dong Kyun Seo, N. Gupta, M. H. Whangbo, H. Hillebrecht, G. Thiele

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Abstract

Tight-binding electronic band structures of cesium trihalometalates CsGeX3 (X = Cl, Br) were calculated to examine the pressure-dependence of their crystal structures and band gaps as well as their primitive cubic to rhombohedral structural phase transitions. In agreement with experiment, our calculations show that an increase in the applied pressure decreases the band gap and the stability of CsGeX3, and the band gap is larger for CsGeCl3 than for CsGeBr3. CsGeCl3 has a much stronger second-order Jahn-Teller instability than does CsGeBr3 and therefore can adopt a disordered cubic phase unlike CsGeBr3.

Original languageEnglish
Pages (from-to)407-410
Number of pages4
JournalInorganic Chemistry
Volume37
Issue number3
Publication statusPublished - 1998

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Band structure
Energy gap
electronics
Cesium
Crystal structure
Phase transitions
cesium
pressure dependence
crystal structure
Experiments

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Pressure-Induced Changes in the Structure and Band Gap of CsGeX3 (X = Cl, Br) Studied by Electronic Band Structure Calculations. / Seo, Dong Kyun; Gupta, N.; Whangbo, M. H.; Hillebrecht, H.; Thiele, G.

In: Inorganic Chemistry, Vol. 37, No. 3, 1998, p. 407-410.

Research output: Contribution to journalArticle

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