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Electronic structure and optical properties of RDX are calculated by the first-principle density function theory pseudopotential method. The calculated results show that RDX is an insulator with a band gap of 3.43 eV, that the valence band of RDX is mainly composed of C-2s, C-2p, N-2s, N-2p and O-2s, O-2p, and that the conduction bands are mainly composed of N-2p and O-2p. The static dielectric function ε1(0) is 1.38, the imaginary part of dielectric function has five peaks and the largest peak is at the position corresponding to 4.6 eV of photon energy. The electronic direct transitions for these peaks are analyzed in detail. The absorption, reflectivity and loss function of RDX are analyzed in terms of calculated band structure and density of states. The results indicate that the RDX is not sensitive to the optical absorption nor to reflectivity nor to energy loss.
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Keywords:
- RDX /
- first-principles /
- electronic structure /
- optical properties
[1] Isbell R A, Brewster M Q 1998 Propell. Explos. Pyrot. 23 218
[2] Whitley V H 2005 Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter Baltimore, Maryland, USA, July 31-August 5, 2005 p1357
[3] Marinkas P L 1977 J. Lumin. 15 57
[4] Lin J Q, Ni H F, Wang C, Lei Q Q 2010 Acta Opt. Sin. 30 3239 (in Chinese) [林家齐, 倪海芳, 王晨, 雷清泉2010 光学学报 30 3239]
[5] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[6] Rice B M, Chabalowski C F 1997 J. Phys. Chem. A 101 8720
[7] Choi C S, Prince E 1972 Acta Cryst. B28 2857
[8] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[9] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[10] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[11] Vanderbilt D 1990 Phys. Rev. B 41 7892
[12] Huang K 2002 Solid Physics (Beijing: Higher Education Press) p439 (in Chinese) [黄昆 2002固体物理学(北京: 高等教育出版社) 第439页]
[13] Byrd E C, Scuseria G E, Chabalowski C F 2004 J. Phys. Chem. B 108 13100
[14] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 56 5990]
[15] Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016 (in Chinese) [李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌2010 59 2016]
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[1] Isbell R A, Brewster M Q 1998 Propell. Explos. Pyrot. 23 218
[2] Whitley V H 2005 Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter Baltimore, Maryland, USA, July 31-August 5, 2005 p1357
[3] Marinkas P L 1977 J. Lumin. 15 57
[4] Lin J Q, Ni H F, Wang C, Lei Q Q 2010 Acta Opt. Sin. 30 3239 (in Chinese) [林家齐, 倪海芳, 王晨, 雷清泉2010 光学学报 30 3239]
[5] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[6] Rice B M, Chabalowski C F 1997 J. Phys. Chem. A 101 8720
[7] Choi C S, Prince E 1972 Acta Cryst. B28 2857
[8] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[9] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[10] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[11] Vanderbilt D 1990 Phys. Rev. B 41 7892
[12] Huang K 2002 Solid Physics (Beijing: Higher Education Press) p439 (in Chinese) [黄昆 2002固体物理学(北京: 高等教育出版社) 第439页]
[13] Byrd E C, Scuseria G E, Chabalowski C F 2004 J. Phys. Chem. B 108 13100
[14] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 56 5990]
[15] Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016 (in Chinese) [李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌2010 59 2016]
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