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First-principles study on the electronic structure and optical properties of RDX

Cheng He-Ping Dan Jia-Kun Huang Zhi-Meng Peng Hui Chen Guang-Hua

First-principles study on the electronic structure and optical properties of RDX

Cheng He-Ping, Dan Jia-Kun, Huang Zhi-Meng, Peng Hui, Chen Guang-Hua
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  • Received Date:  20 March 2013
  • Accepted Date:  10 May 2013
  • Published Online:  20 August 2013

First-principles study on the electronic structure and optical properties of RDX

  • 1. Institute of Fluid Physics, China Academy of Engineering Physics, Miangyang 621900, China;
  • 2. Institute of Applied Physics, School of Mechanical Electronic and Information Engineering, Huangshan University, Huangshan 245041, China;
  • 3. State Key Laboratory of Explosion and Technology, Beijing Institute of Technology, Beijing 100081, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11272298) and the Development Foundation of Institute of Fluid Physics, China Academy of Engineering Physics (Grant Nos. SFZ20110304, SFZ20110402).

Abstract: 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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