Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (2): 208-212.doi: 10.3866/PKU.WHXB201707031

Special Issue: 密度泛函理论中的化学概念特刊

• ARTICLE • Previous Articles     Next Articles

Effect of Pressure on Cesium Iodide Band Gap

Andrés CEDILLO1,*(),Pietro CORTONA2   

  1. 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
  • Received:2017-05-05 Published:2017-11-13
  • Contact: Andrés CEDILLO E-mail:cedillo@xanum.uam.mx

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 words: Pressure-induced phase transition, Crystalline structure, Band gap, Resistivity