Effect of Pressure on Cesium Iodide Band Gap

作     者：CEDILLO Andres CORTONA Pietro 

作者机构：Departamento de Quimica Universidad Autonoma Metropolitana-Iztapalapa San Rafael Atlixco 186 09340 Mexico DF Mexico Laboratoire Structures Proprietes et Modelisation des Solides CNRS UMR 8580 Universite Paris-Saclay CentraleSupelec GrandeV 

出 版 物：《物理化学学报》 (Acta Physico-Chimica Sinica)

年 卷 期：2018年第34卷第2期

页      面：208-212页

核心收录：

学科分类：081704[工学-应用化学] 070207[理学-光学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0803[工学-光学工程] 0702[理学-物理学] 

基　　金：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 

主　　题：密度泛函理论 光学 科学研究工作 物理学 

摘      要：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.