Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Journal of Physics and Chemistry of Solids

Volumn 71, Issue 7, 2010, Pages 976-982

  Zhang, H F ^a   Yu, Y ^a   Zhao, Y N ^a   Xue, W H ^a   Gao, T ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Ab initio calculations; Electronic structure; Phonons; Thermodynamic properties

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ASSOCIATED ELECTRONICS; ATOMIC STRUCTURE; BORN EFFECTIVE CHARGE; DENSITY OF STATE; DENSITY-FUNCTIONAL PERTURBATION THEORY; DIELECTRIC TENSORS; EXPERIMENTAL DATA; ISOTOPE EFFECT; LI ISOTOPES; LINEAR-RESPONSE APPROACHES; LITHIUM HYDRIDES; PHONON DISPERSION CURVES; PHONON FREQUENCIES; STRUCTURAL PARAMETER; TEMPERATURE RANGE; THERMODYNAMICAL PROPERTIES;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRIDES; ISOTOPES; LITHIUM; LITHIUM ALLOYS; PERTURBATION TECHNIQUES; PHONONS; THERMODYNAMIC PROPERTIES; WAVE FUNCTIONS;

STRUCTURAL PROPERTIES;

EID: 77954219502     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2010.03.037     Document Type: Article

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