Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (08): 2298-2305.doi: 10.3866/PKU.WHXB20100833

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Electronic Structures and Optical Properties of BeO under High Pressure

LIU Xiao-Liang1,2, REN Yi1, LIANG Liang-Wen1, XU Hui1   

  1. 1. College of Physics Science and Technology, Central South University, Changsha 410083, P. R. China;
    2. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, P. R. China
  • Received:2010-01-14 Revised:2010-03-26 Published:2010-07-23
  • Contact: LIU Xiao-Liang E-mail:xlliucsu@126.com
  • Supported by:

    The project was supported by the China Postdoctoral Science Foundation (20080431025), Natural Science Foundation of Hunan Province, China (08JJ3005), and Postdoctoral Science Foundation of Central South University, China (20071025).

Abstract:

Density functional theory within the generalized gradient approximation (GGA) was used to investigate the electronic structures and optical properties of the BeO crystal in wurtzite (WZ), zinc blende (ZB), and rocksalt (RS) phases under high pressure. Results indicated that with an increase in pressure for all three structures, the BeO bond became shorter, the charge transfer decreased, the conduction band shifted to higher energy and consequently the width of bandgap became wider. Compared to BeO at 0 GPa, the curves of the dielectric functions, absorption coefficients, and electron energy-loss functions of the three high pressure phases showed finer structures. With an increase in pressure, the absorption coefficient spectra and the energy-loss functions expanded while the absorption edges and the absorption peaks of the absorption curves as well as the peaks of the energy-loss functions showed a blue shift to some extent.

Key words: Density functional theory, BeO, Electronic structure, Optical property

MSC2000: 

  • O641