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Author Zhao, Shijun ♦ Zhang, Shen ♦ Kang, Wei ♦ Li, Zi ♦ Zhang, Ping ♦ He, Xian-Tu
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ PLASMA PHYSICS AND FUSION TECHNOLOGY ♦ ABSORPTION SPECTRA ♦ ELECTRONS ♦ ENERGY GAP ♦ K SHELL ♦ MOLECULAR DYNAMICS METHOD ♦ P STATES ♦ POTASSIUM CHLORIDES ♦ VALENCE ♦ X-RAY SPECTRA
Abstract Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics (FPMD) method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. It is shown that approximate description of ionization in FPMD has small influence on Hugoniot pressure due to mutual compensation of electronic kinetic pressure and virial pressure. The calculation of X-ray absorption spectra shows that the band gap of KCl persists after the pressure ionization of the 3p electrons of Cl and K taking place at lower energy, which provides a detailed understanding to the evolution of electronic structures of warm dense matter.
ISSN 1070664X
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-06-15
Publisher Place United States
Journal Physics of Plasmas
Volume Number 22
Issue Number 6


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