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

D. K. Seo; N. Gupta; M. H. Whangbo; H. Hillebrecht; G. Thiele

doi:10.1021/ic970659e

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

D. K. 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 language	English (US)
Pages (from-to)	407-410
Number of pages	4
Journal	Inorganic chemistry
Volume	37
Issue number	3
DOIs	https://doi.org/10.1021/ic970659e
State	Published - 1998
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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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.",

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AU - Seo, D. K.

AU - Gupta, N.

AU - Whangbo, M. H.

AU - Hillebrecht, H.

AU - Thiele, G.

PY - 1998

Y1 - 1998

N2 - 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.

AB - 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.

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

Abstract

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