Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2
- Author
- MATAR, S. F1 ; PÖTTGEN, R2 ; AL ALAM, A. F3 ; OUAINI, N3
[1] CNRS, Universite de Bordeaux, ICMCB, 87 Avenue du Docteur Albert Schweitzer, 33600 Pessac, France
[2] Institut für Anorganische und Analytische Chemie, Universität Münster, Corrensstrasse 30, 48149 Münster, Germany
[3] Université Saint Esprit de Kaslik (USEK), Faculté des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh, Lebanon - Source
Journal of solid state chemistry (Print). 2012, Vol 190, pp 191-195, 5 p ; ref : 42 ref
- CODEN
- JSSCBI
- ISSN
- 0022-4596
- Scientific domain
- Crystallography
- Publisher
- Elsevier, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Author keyword
- Chemical bonding Crystal chemistry DFT Lithium Nitrides
- Keyword (fr)
- Bande interdite Bande valence Calcul ab initio Cristallochimie Liaison chimique Lithium Méthode fonctionnelle densité Nitrure Potentiel paire Propriété chimique Propriété électronique Simulation numérique Simulation ordinateur Structure électronique 7115 7115M Li
- Keyword (en)
- Energy gap Valence bands Ab initio calculations Crystal chemistry Chemical bonds Lithium Density functional method Nitrides Pair potentials Chemical properties Electronic properties Digital simulation Computerized simulation Electronic structure
- Keyword (es)
- Propiedad electrónica
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A15 Methods of electronic structure calculations
- Discipline
- Physics of condensed state : electronic structure, electrical, magnetic and optical properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 25986629
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.jssc.2012.02.038 
https://dx.doi.org/10.1016/j.jssc.2012.02.038
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