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
1. [1]
  
  [1]. Hazen, R. M.; Finger, L. W. J. Appl. Phys., 1986, 59: 3728
2. [2]
  [2]. Slack, G. A.; Austerman S. B. J. Appl. Phys., 1971, 42: 4713
3. [3]
  [3]. Bouhalouane, A.; Fouad, E.; Haj, H. J. Phys.-Condens. Matter, 2007, 19: 436216
4. [4]
  [4]. Groh, D.; Pandey, R.; Sahariah, M. B.; Amzallag, E.; Baraille, I.; Rérat, M. J. Phys. Chem. Solids, 2009, 70: 789
5. [5]
  [5]. van Camp, P. E.; van Doren, V. E. J. Phys.-Condens. Matter, 1996, 8: 3385
6. [6]
  [6]. Boettger, J. C.; Wills, J. M. Phys. Rev. B, 1996, 54: 8965
7. [7]
  [7]. Chang, K. J.; Froyen, S.; Cohen, M. L. J. Phys. C- Solid State Phys., 1983, 16: 3475
8. [8]
  [8]. Soulé de Bas, B.; Dorsett, H. E.; Ford, M. J. J. Phys. Chem. Solids, 2003, 64: 495
9. [9]
  [9]. Park, C. J.; Lee, S. G.; Ko, Y. J.; Chang, K. J. Phys. Rev. B, 1999, 59: 13501
10. [10]
  [10]. Jaffe, J. E.; Snyder, J. A.; Lin, Z.; Hess, A. C. Phys. Rev. B, 2000, 62: 1660
11. [11]
  [11]. Jian, S.; Wang, H. T. Phys. Rev. B, 2005, 71: 125132
12. [12]
  [12]. Segall, M.; Lindan, P.; Probert, M.; Pickard, C.; Hasnip, P.; Clark, S.; Payne, M. J. Phys.- Condens. Matter, 2002, 14: 2717
13. [13]
  [13]. Nie, Y. Z.; Xie, Y. Q. Phys. Rev. B, 2007, 75: 174117
14. [14]
  [14]. Troullier, N.; Martins, J. L. Phys. Rev. B, 1991, 43: 1993
15. [15]
  [15]. Keiji, W.; Masatoshi, S.; Hideaki, T. Electrochemistry, 2001, 69: 407
16. [16]
  [16]. Keiji ,W.; Masatoshi, S.; Hideaki T. J. Electroanal Chem., 1999, 473: 250
17. [17]
  [17]. Chen, K.; Fan, G. H.; Zhang, Y.; Ding, S. F. Acta Phys. -Chim. Sin., 2008, 24:
18. [18]
  [61]. [陈琨, 范广涵, 章勇, 丁少锋. 物理化学学报, 2008, 24: 61]
19. [19]
  [18]. Zhang, Z. Y.; Yang, D. L.; Liu, Y. H.; Cao, H. B.; Shao, J. X.; Jing, Q. Acta Phys. -Chim. Sin., 2009, 25:1731. [张子英, 杨德林, 刘云虎, 曹海滨, 邵建新, 井群. 物理化学学报, 2009, 25: 1731]
20. [20]
  [19]. Shi, L. B.; Li, R. B.; Cheng, S.; Li, M. B. Acta Phys. Sin., 2009, 58:6446. [史力斌, 李容兵, 成爽, 李明标. 物理学报, 2009, 58: 6446]
21. [21]
  [20]. Vanderbilt, D. Phys. Rev. B, 1990, 41: 7892
22. [22]
  [21]. Perdew, J. P.; Burke, K.; Emzerhof, M. Phys. Rev. Lett., 1996, 77: 3865
23. [23]
  [22]. Guan, L.; Li, Q.; Zhao, Q. X.; Guo, J. X.; Zhou, Y.; Jin, L. T.; Geng, B.; Liu, B. T. Acta Phys. Sin., 2008, 57:5626. [关丽, 李强, 赵庆勋, 郭建新, 周阳, 金利涛, 耿波, 刘保亭. 物理学报, 2009, 57: 5626]
24. [24]
  [23]. Chen, K.; Fan, G. H.; Zhang, Y. Acta Phys. Sin., 2008, 57:1053. [陈琨, 范广涵, 章勇. 物理学报, 2008, 57: 1053]
25. [25]
  [24]. Bai, R. Y.; Jun, W. Y.; Hua, Z. G.; Guang, F. J.; Chen, X. R. Physica B, 2009, 404: 1940
26. [26]
  [25]. Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. Phys. Rev. B, 1996, 54: 16317
27. [27]
  [26]. Portal, D. S.; Artacho, E.; Soler, J. M. Solid State Commun., 1995, 95: 685
28. [28]
  [27]. Weber, M. J. Handbook of laser science and technology. Vol.3. Cleveland: CRC, 1986
29. [29]
  [28]. Baumeier, B.; Krüger, P.; Pollmann, J. Phys. Rev. B, 2007, 75: 045323
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