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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
CEDILLO Andrés1, CORTONA Pietro2
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 Châtenay-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
Fund:  

A Lithuanian State Scholarship from the Education Exchanges Support Foundation was granted to A.C. Support from CONACYT grant 237045 and the hospitality of the SPMS Laboratory and Vilnius University were also acknowledged

Corresponding Authors: CEDILLO Andrés     E-mail: cedillo@xanum.uam.mx
Cite this article:

CEDILLO Andrés, CORTONA Pietro. 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

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