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Acta Phys. -Chim. Sin.  2018, Vol. 34 Issue (2): 208-212    DOI: 10.3866/PKU.WHXB201707031
Special Issue: Special issue for Chemical Concepts from Density Functional Theory
ARTICLE     
Effect of Pressure on Cesium Iodide Band Gap
Andrés CEDILLO1,*(),Pietro CORTONA2
1 Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, 09340 México, DF, México
2 Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Université Paris-Saclay, CentraleSupélec, Grande Voie des Vignes, F-92295 Chatenay-Malabry, France
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Abstract  

The evolution of cesium iodide band gap as a function of pressure is studied in the range from 0 to 60 GPa. Within this range, two structural phase transitions occurred, and the band gap was affected by the compression pressure and structural rearrangement. The band gap estimation under pressure, as obtained by the density functional theory methods, successfully reproduced the experimental trend of the optical gap and electrical resistivity, namely, a general decreasing tendency, an early maximum, and a discontinuous peak around 40 GPa.



Key wordsPressure-induced phase transition      Crystalline structure      Band gap      Resistivity     
Received: 05 May 2017      Published: 03 July 2017
Corresponding Authors: Andrés CEDILLO     E-mail: cedillo@xanum.uam.mx
Cite this article:

Andrés CEDILLO,Pietro CORTONA. Effect of Pressure on Cesium Iodide Band Gap. Acta Phys. -Chim. Sin., 2018, 34(2): 208-212.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB201707031     OR     http://www.whxb.pku.edu.cn/Y2018/V34/I2/208

 
 
Cell Pmma (51) Pnma (62)
Cs Wickoff sites e Wickoff sites 4c
I Wickoff sites f Wickoff sites 4c
 
 
Cell Pressure/GPa a/? b/? c/?
B1 0 7.858
B2 0 4.670
Pmma 38 5.304 3.629 5.333
Pnma 44 5.678 5.330 6.422
 
 
 
Cell1 Pressure/GPa Atom x z
Pmma 38 Cs 0.2212
I 0.7234
Pnma 44 Cs 0.5912 0.3759
I 0.5917 0.8759
 
 
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