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物理化学学报 >> 2018,Vol.34>> Issue(2)>> 208-212     doi: 10.3866/PKU.WHXB201707031         English Abstract
研究论文
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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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.



关键词: Pressure-induced phase transition   Crystalline structure   Band gap   Resistivity  
收稿日期 2017-05-05 修回日期 2017-06-15 网出版日期 2017-07-03
通讯作者: CEDILLO Andrés Email: cedillo@xanum.uam.mx

基金资助: 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

引用文本: CEDILLO Andrés, CORTONA Pietro. Effect of Pressure on Cesium Iodide Band Gap[J]. 物理化学学报, 2018,34(2): 208-212.
CEDILLO Andrés, CORTONA Pietro. Effect of Pressure on Cesium Iodide Band Gap[J]. Acta Phys. -Chim. Sin., 2018, 34(2): 208-212.    doi: 10.3866/PKU.WHXB201707031

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