Citation: LIU Xiao-Liang, REN Yi, LIANG Liang-Wen, XU Hui. Electronic Structures and Optical Properties of BeO under High Pressure[J]. Acta Physico-Chimica Sinica, ;2010, 26(08): 2298-2305. doi: 10.3866/PKU.WHXB20100833 shu

Electronic Structures and Optical Properties of BeO under High Pressure

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 Date: 14 January 2010
Available Online: 30 June 2010
Fund Project: 中国博士后科学基金(20080431025) (20080431025) 湖南省自然科学基金(08JJ3005) (08JJ3005)中南大学博士后科学基金(20071025)资助 (20071025)

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.
- Density functional theory,
- BeO,
- Electronic structure,
- Optical property
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沈阳化工大学材料科学与工程学院沈阳 110142