NDLI: Influence of impurity hydrogen on the structure and properties of bulk Li and pressure effects

Content Provider	Springer Nature Link
Author	Liu, Zhiming Ma, Yanming He, Zhi Cui, Tian He, Wenjiong Liu, Bingbing Zou, Guangtian
Copyright Year	2006
Abstract	The structure and properties of a 16-atom body-centered cubic lithium cell with an interstitial hydrogen atom are studied using a pseudopotential-plane-wave method within the density functional theory at 0 K and high pressures. The host lattice is dramatically distorted by the introduction of H. Although the hydrogen atom is stable at the tetragonal site in perfect bcc host lattice, it favors the octahedral site formed by six non-equivalent Li atoms after full relaxation of the cell, showing P4/mmm symmetry within the pressures ranging from 0 to 6 GPa. The lattice ratio (a/c) changes irregularly with external pressure at about 3 GPa. The hydrogen band lies in the bottom of the valence band, separated by a gap from the metallic bands, illustrating the electronegativity of hydrogen. High reflectivity in the low frequency area induced by the impurity hydrogen is observed when only interband transitions are taken account of. A dip in reflectivity due to parallel band transitions is observed at ∼0.4 eV. Another dip at ∼4.3 eV appears when external pressure increases over 4 GPa.
Starting Page	740
Ending Page	747
Page Count	8
File Format	PDF
ISSN	16721799
Journal	Science in China Series G
Volume Number	49
Issue Number	6
e-ISSN	18622844
Language	English
Publisher	Science in China Press
Publisher Date	2006-01-01
Publisher Place	Beijing
Access Restriction	Subscribed
Subject Keyword	first principles lithium impurity and pressure effect dielectric response Physics Mechanics, Fluids, Thermodynamics Astronomy
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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