Ab initio interionic potentials for CaO by multiple lattice inversion
- Author
- CHAO WANG1 ; SHUO ZHANG1 ; CHEN, Nan-Xian1 2
[1] Department of Physics, Tsinghua University, Beijing 100084, China
[2] Institute of Applied Physics, University of Science and Technology, Beijing 100083, China - Source
Journal of alloys and compounds. 2005, Vol 388, Num 2, pp 195-207, 13 p ; ref : 35 ref
- ISSN
- 0925-8388
- Scientific domain
- Inorganic chemistry; Crystallography; Metallurgy, welding; Condensed state physics
- Publisher
- Elsevier, Lausanne
- Publication country
- Switzerland
- Document type
- Article
- Language
- English
- Author keyword
- Ab initio calculation Calcium oxide Interionic potential Lattice inversion
- Keyword (fr)
- Calcium oxyde Calcul ab initio Cristal ionique Dispersion phonon Effet pression Energie totale Minimisation Potentiel effectif Potentiel interionique Potentiel paire Pseudopotentiel Relation dispersion Stabilité phase Transformation ordre désordre Transformation phase 63
- Keyword (en)
- Calcium oxides Ab initio calculations Ionic crystals Phonon dispersion Pressure effects Total energy Minimization Effective potential Interionic potentials Pair potentials Pseudopotential Dispersion relations Phase stability Order-disorder transformations Phase transformations
- Keyword (es)
- Dispersión fonón Potencial efectivo
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60C Lattice dynamics
- Discipline
- Physics of condensed state : structure, mechanical and thermal properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 16588964
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/j.jallcom.2004.07.029 
https://dx.doi.org/10.1016/j.jallcom.2004.07.029
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