First principles study of Li-Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations

Journal of Alloys and Compounds

Volumn 496, Issue 1-2, 2010, Pages 25-36

  Chevrier, V L ^a   Zwanziger, J W ^a   Dahn, J R ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

Computer simulations; Crystal structure; Electronic properties; Energy storage materials; Phase diagrams; Phonons

Indexed keywords

ATOMS IN MOLECULES; CHARGE ANALYSIS; CRYSTALLINE PHASIS; ENERGY STORAGE MATERIALS; FIRST-PRINCIPLES STUDY; HARMONIC APPROXIMATION; LI ATOMS; LOSS OF STABILITY; PHONON DENSITY OF STATE; PROJECTED DENSITY; SI ATOMS;

ATOMS; CHARGE TRANSFER; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY STORAGE; FLYWHEELS; ION EXCHANGE; LATTICE VIBRATIONS; MASS TRANSFER; PHASE DIAGRAMS; PHONONS; SILICON;

SEMICONDUCTING SILICON COMPOUNDS;

EID: 77950858473     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2010.01.142     Document Type: Article

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