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Title: The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

Abstract

First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.

Authors:
;  [1];  [1];  [2]
  1. LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22068895
Resource Type:
Journal Article
Journal Name:
Physics of Plasmas
Additional Journal Information:
Journal Volume: 19; Journal Issue: 11; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1070-664X
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 74 ATOMIC AND MOLECULAR PHYSICS; CHARGE DENSITY; CORRELATION FUNCTIONS; DENSITY FUNCTIONAL METHOD; DISSOCIATION; FLUIDS; METALS; MOLECULAR DYNAMICS METHOD; NITROUS OXIDE; NONMETALS; OPTICAL PROPERTIES

Citation Formats

Zhang Yujuan, Wang Cong, Zhang Ping, and Center for Applied Physics and Technology, Peking University, Beijing 100871. The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations. United States: N. p., 2012. Web. doi:10.1063/1.4764888.
Zhang Yujuan, Wang Cong, Zhang Ping, & Center for Applied Physics and Technology, Peking University, Beijing 100871. The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations. United States. doi:10.1063/1.4764888.
Zhang Yujuan, Wang Cong, Zhang Ping, and Center for Applied Physics and Technology, Peking University, Beijing 100871. Thu . "The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations". United States. doi:10.1063/1.4764888.
@article{osti_22068895,
title = {The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations},
author = {Zhang Yujuan and Wang Cong and Zhang Ping and Center for Applied Physics and Technology, Peking University, Beijing 100871},
abstractNote = {First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.},
doi = {10.1063/1.4764888},
journal = {Physics of Plasmas},
issn = {1070-664X},
number = 11,
volume = 19,
place = {United States},
year = {2012},
month = {11}
}