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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2018年第2期208-212,共5页
Acta Physico-Chimica Sinica
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.
关键词
密度泛函理论
光学
科学研究工作
物理学
Pressure-induced phase transition
Crystalline structure
Band gap
Resistivity
