First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
- Author
- MOUNET, Nicolas1 ; MARZARI, Nicola1
[1] Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States - Source
Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 20, pp 205214.1-205214.14 ; ref : 74 ref
- ISSN
- 1098-0121
- Scientific domain
- Metallurgy, welding; Condensed state physics
- Publisher
- American Physical Society, Ridge, NY
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Approximation gradient généralisé Calcul ab initio Constante force Cristal lamellaire Diamant Dilatation thermique Dispersion phonon Dynamique réticulaire Energie totale Graphite Mode vibration Module élasticité Méthode fonctionnelle densité Paramètre cristallin Propriété thermodynamique Théorie perturbation 6220D 6320D C
- Keyword (en)
- Generalized gradient approximation Ab initio calculations Force constants Layered crystals Diamonds Thermal expansion Phonon dispersion Lattice dynamics Total energy Graphite Vibrational modes Elastic modulus Density functional method Lattice parameters Thermodynamic properties Perturbation theory
- Keyword (es)
- Dispersión fonón
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60B Mechanical and acoustical properties of condensed matter / 001B60B20 Mechanical properties of solids / 001B60B20D Elasticity, elastic constants
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60C Lattice dynamics / 001B60C20 Phonons and vibrations in crystal lattices / 001B60C20D Phonon states and bands, normal modes, and phonon dispersion
- Discipline
- Physics of condensed state : structure, mechanical and thermal properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 16904951
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
Access to the document
Install on your browser
DOI
10.1103/PhysRevB.71.205214 
https://dx.doi.org/10.1103/PhysRevB.71.205214
"O:13:\"PanistOpenUrl\":36:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000idc\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:26:\"10.1103\/PhysRevB.71.205214\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:9:\"\u0000*\u0000jtitle\";s:57:\"Physical review B. Condensed matter and materials physics\";s:9:\"\u0000*\u0000stitle\";s:42:\"Phys. rev., B, condens. matter mater. phys\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"71\";s:8:\"\u0000*\u0000issue\";s:2:\"20\";s:8:\"\u0000*\u0000spage\";s:8:\"205214.1\";s:8:\"\u0000*\u0000epage\";s:9:\"205214.14\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"1098-0121\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"MOUNET\";s:10:\"\u0000*\u0000aufirst\";s:7:\"Nicolas\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:15:\"MARZARI, Nicola\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:0:\"\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:8:\"\u0000*\u0000place\";s:9:\"Ridge, NY\";s:6:\"\u0000*\u0000pub\";s:25:\"American Physical Society\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Panist access
"O:12:\"IstexOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:26:\"10.1103\/PhysRevB.71.205214\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:9:\"\u0000*\u0000jtitle\";s:57:\"Physical review B. Condensed matter and materials physics\";s:9:\"\u0000*\u0000stitle\";s:42:\"Phys. rev., B, condens. matter mater. phys\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"71\";s:8:\"\u0000*\u0000issue\";s:2:\"20\";s:8:\"\u0000*\u0000spage\";s:8:\"205214.1\";s:8:\"\u0000*\u0000epage\";s:9:\"205214.14\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"1098-0121\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"MOUNET\";s:10:\"\u0000*\u0000aufirst\";s:7:\"Nicolas\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:15:\"MARZARI, Nicola\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:0:\"\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:8:\"\u0000*\u0000place\";s:9:\"Ridge, NY\";s:6:\"\u0000*\u0000pub\";s:25:\"American Physical Society\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Istex access
"O:16:\"UnpaywallOpenUrl\":35:{s:8:\"\u0000*\u0000email\";s:27:\"assistance-portail@inist.fr\";s:6:\"\u0000*\u0000fmt\";N;s:6:\"\u0000*\u0000doi\";s:26:\"10.1103\/PhysRevB.71.205214\";s:6:\"\u0000*\u0000pii\";N;s:7:\"\u0000*\u0000pmid\";N;s:9:\"\u0000*\u0000atitle\";N;s:9:\"\u0000*\u0000jtitle\";N;s:9:\"\u0000*\u0000stitle\";N;s:7:\"\u0000*\u0000date\";N;s:9:\"\u0000*\u0000volume\";N;s:8:\"\u0000*\u0000issue\";N;s:8:\"\u0000*\u0000spage\";N;s:8:\"\u0000*\u0000epage\";N;s:8:\"\u0000*\u0000pages\";N;s:7:\"\u0000*\u0000issn\";N;s:8:\"\u0000*\u0000eissn\";N;s:9:\"\u0000*\u0000aulast\";N;s:10:\"\u0000*\u0000aufirst\";N;s:9:\"\u0000*\u0000auinit\";N;s:10:\"\u0000*\u0000auinitm\";N;s:5:\"\u0000*\u0000au\";N;s:9:\"\u0000*\u0000aucorp\";N;s:7:\"\u0000*\u0000isbn\";N;s:8:\"\u0000*\u0000coden\";N;s:8:\"\u0000*\u0000genre\";N;s:7:\"\u0000*\u0000part\";N;s:9:\"\u0000*\u0000btitle\";N;s:8:\"\u0000*\u0000title\";N;s:8:\"\u0000*\u0000place\";N;s:6:\"\u0000*\u0000pub\";N;s:10:\"\u0000*\u0000edition\";N;s:9:\"\u0000*\u0000tpages\";N;s:9:\"\u0000*\u0000series\";N;s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";N;}"
Unpaywall access
"O:16:\"EuropePMCOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:26:\"10.1103\/PhysRevB.71.205214\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:9:\"\u0000*\u0000jtitle\";s:57:\"Physical review B. Condensed matter and materials physics\";s:9:\"\u0000*\u0000stitle\";s:42:\"Phys. rev., B, condens. matter mater. phys\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"71\";s:8:\"\u0000*\u0000issue\";s:2:\"20\";s:8:\"\u0000*\u0000spage\";s:8:\"205214.1\";s:8:\"\u0000*\u0000epage\";s:9:\"205214.14\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"1098-0121\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"MOUNET\";s:10:\"\u0000*\u0000aufirst\";s:7:\"Nicolas\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:15:\"MARZARI, Nicola\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:0:\"\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:8:\"\u0000*\u0000place\";s:9:\"Ridge, NY\";s:6:\"\u0000*\u0000pub\";s:25:\"American Physical Society\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Europe PubMed Central access
"O:11:\"BaseOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:26:\"10.1103\/PhysRevB.71.205214\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:9:\"\u0000*\u0000jtitle\";s:57:\"Physical review B. Condensed matter and materials physics\";s:9:\"\u0000*\u0000stitle\";s:42:\"Phys. rev., B, condens. matter mater. phys\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"71\";s:8:\"\u0000*\u0000issue\";s:2:\"20\";s:8:\"\u0000*\u0000spage\";s:8:\"205214.1\";s:8:\"\u0000*\u0000epage\";s:9:\"205214.14\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"1098-0121\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"MOUNET\";s:10:\"\u0000*\u0000aufirst\";s:7:\"Nicolas\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:15:\"MARZARI, Nicola\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:0:\"\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:8:\"\u0000*\u0000place\";s:9:\"Ridge, NY\";s:6:\"\u0000*\u0000pub\";s:25:\"American Physical Society\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Base Search access
"O:12:\"ArXivOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:7:\"journal\";s:6:\"\u0000*\u0000doi\";s:26:\"10.1103\/PhysRevB.71.205214\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:9:\"\u0000*\u0000jtitle\";s:57:\"Physical review B. Condensed matter and materials physics\";s:9:\"\u0000*\u0000stitle\";s:42:\"Phys. rev., B, condens. matter mater. phys\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"71\";s:8:\"\u0000*\u0000issue\";s:2:\"20\";s:8:\"\u0000*\u0000spage\";s:8:\"205214.1\";s:8:\"\u0000*\u0000epage\";s:9:\"205214.14\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"1098-0121\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"MOUNET\";s:10:\"\u0000*\u0000aufirst\";s:7:\"Nicolas\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:15:\"MARZARI, Nicola\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:0:\"\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:128:\"First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives\";s:8:\"\u0000*\u0000place\";s:9:\"Ridge, NY\";s:6:\"\u0000*\u0000pub\";s:25:\"American Physical Society\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
arXiv access
