Structural relaxations around Ti, Cr and Fe impurities in α-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations
- Author
- GAUDRY, Emilie1 ; CABARET, Delphine1 ; SAINCTAVIT, Philippe1 ; BROUDER, Christian1 ; MAURI, Francesco1 ; GOULON, José2 ; ROGALEV, Andrei2
[1] Laboratoire de Minéralogie-Cristallographie, UMR CNRS 7590, Université Pierre et Marie Curie, case 115, 4 place Jussieu, 75252 Paris, France
[2] European Synchrotron Radiation Facility BP 220, 38043 Grenoble, France - Source
Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 36, pp 5467-5480, 14 p ; ref : 43 ref
- CODEN
- JCOMEL
- ISSN
- 0953-8984
- Scientific domain
- Crystallography; Metallurgy, welding; Condensed state physics
- Publisher
- Institute of Physics, Bristol
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Addition métal transition Aluminium oxyde Autocohérence Calcul ab initio Centre paramagnétique Distance interatomique Impureté Monocristal Méthode fonctionnelle densité Onde plane Pseudopotentiel Relaxation structurale Site impureté XANES 6110H 6172W Al2O3
- Keyword (en)
- Transition element additions Aluminium oxides Self consistency Ab initio calculations Paramagnetic center Interatomic distances Impurities Monocrystals Density functional method Plane waves Pseudopotential Structure relaxation Impurity site XANES
- Keyword (es)
- Autocoherencia Centro paramagnético Relajación estructural Sitio impureza
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A10 X-ray diffraction and scattering / 001B60A10H X-ray absorption spectroscopy: exafs, nexafs, xanes, etc
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A72 Defects and impurities in crystals; microstructure / 001B60A72W Doping and impurity implantation in other materials
- Discipline
- Physics of condensed state : structure, mechanical and thermal properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 17098590
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
10.1088/0953-8984/17/36/003 
https://dx.doi.org/10.1088/0953-8984/17/36/003
"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:27:\"10.1088\/0953-8984\/17\/36\/003\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:9:\"\u0000*\u0000jtitle\";s:44:\"Journal of physics. Condensed matter (Print)\";s:9:\"\u0000*\u0000stitle\";s:33:\"J. phys., Condens. matter (Print)\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"17\";s:8:\"\u0000*\u0000issue\";s:2:\"36\";s:8:\"\u0000*\u0000spage\";s:4:\"5467\";s:8:\"\u0000*\u0000epage\";s:4:\"5480\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0953-8984\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"GAUDRY\";s:10:\"\u0000*\u0000aufirst\";s:6:\"Emilie\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:6:{i:0;s:17:\"CABARET, Delphine\";i:1;s:20:\"SAINCTAVIT, Philippe\";i:2;s:18:\"BROUDER, Christian\";i:3;s:16:\"MAURI, Francesco\";i:4;s:13:\"GOULON, Jos\u00e9\";i:5;s:15:\"ROGALEV, Andrei\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JCOMEL\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:8:\"\u0000*\u0000place\";s:7:\"Bristol\";s:6:\"\u0000*\u0000pub\";s:20:\"Institute of Physics\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:2:\"14\";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:27:\"10.1088\/0953-8984\/17\/36\/003\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:9:\"\u0000*\u0000jtitle\";s:44:\"Journal of physics. Condensed matter (Print)\";s:9:\"\u0000*\u0000stitle\";s:33:\"J. phys., Condens. matter (Print)\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"17\";s:8:\"\u0000*\u0000issue\";s:2:\"36\";s:8:\"\u0000*\u0000spage\";s:4:\"5467\";s:8:\"\u0000*\u0000epage\";s:4:\"5480\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0953-8984\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"GAUDRY\";s:10:\"\u0000*\u0000aufirst\";s:6:\"Emilie\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:6:{i:0;s:17:\"CABARET, Delphine\";i:1;s:20:\"SAINCTAVIT, Philippe\";i:2;s:18:\"BROUDER, Christian\";i:3;s:16:\"MAURI, Francesco\";i:4;s:13:\"GOULON, Jos\u00e9\";i:5;s:15:\"ROGALEV, Andrei\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JCOMEL\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:8:\"\u0000*\u0000place\";s:7:\"Bristol\";s:6:\"\u0000*\u0000pub\";s:20:\"Institute of Physics\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:2:\"14\";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:27:\"10.1088\/0953-8984\/17\/36\/003\";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:27:\"10.1088\/0953-8984\/17\/36\/003\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:9:\"\u0000*\u0000jtitle\";s:44:\"Journal of physics. Condensed matter (Print)\";s:9:\"\u0000*\u0000stitle\";s:33:\"J. phys., Condens. matter (Print)\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"17\";s:8:\"\u0000*\u0000issue\";s:2:\"36\";s:8:\"\u0000*\u0000spage\";s:4:\"5467\";s:8:\"\u0000*\u0000epage\";s:4:\"5480\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0953-8984\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"GAUDRY\";s:10:\"\u0000*\u0000aufirst\";s:6:\"Emilie\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:6:{i:0;s:17:\"CABARET, Delphine\";i:1;s:20:\"SAINCTAVIT, Philippe\";i:2;s:18:\"BROUDER, Christian\";i:3;s:16:\"MAURI, Francesco\";i:4;s:13:\"GOULON, Jos\u00e9\";i:5;s:15:\"ROGALEV, Andrei\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JCOMEL\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:8:\"\u0000*\u0000place\";s:7:\"Bristol\";s:6:\"\u0000*\u0000pub\";s:20:\"Institute of Physics\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:2:\"14\";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:27:\"10.1088\/0953-8984\/17\/36\/003\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:9:\"\u0000*\u0000jtitle\";s:44:\"Journal of physics. Condensed matter (Print)\";s:9:\"\u0000*\u0000stitle\";s:33:\"J. phys., Condens. matter (Print)\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"17\";s:8:\"\u0000*\u0000issue\";s:2:\"36\";s:8:\"\u0000*\u0000spage\";s:4:\"5467\";s:8:\"\u0000*\u0000epage\";s:4:\"5480\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0953-8984\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"GAUDRY\";s:10:\"\u0000*\u0000aufirst\";s:6:\"Emilie\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:6:{i:0;s:17:\"CABARET, Delphine\";i:1;s:20:\"SAINCTAVIT, Philippe\";i:2;s:18:\"BROUDER, Christian\";i:3;s:16:\"MAURI, Francesco\";i:4;s:13:\"GOULON, Jos\u00e9\";i:5;s:15:\"ROGALEV, Andrei\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JCOMEL\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:8:\"\u0000*\u0000place\";s:7:\"Bristol\";s:6:\"\u0000*\u0000pub\";s:20:\"Institute of Physics\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:2:\"14\";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:27:\"10.1088\/0953-8984\/17\/36\/003\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:9:\"\u0000*\u0000jtitle\";s:44:\"Journal of physics. Condensed matter (Print)\";s:9:\"\u0000*\u0000stitle\";s:33:\"J. phys., Condens. matter (Print)\";s:7:\"\u0000*\u0000date\";s:4:\"2005\";s:9:\"\u0000*\u0000volume\";s:2:\"17\";s:8:\"\u0000*\u0000issue\";s:2:\"36\";s:8:\"\u0000*\u0000spage\";s:4:\"5467\";s:8:\"\u0000*\u0000epage\";s:4:\"5480\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0953-8984\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:6:\"GAUDRY\";s:10:\"\u0000*\u0000aufirst\";s:6:\"Emilie\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:6:{i:0;s:17:\"CABARET, Delphine\";i:1;s:20:\"SAINCTAVIT, Philippe\";i:2;s:18:\"BROUDER, Christian\";i:3;s:16:\"MAURI, Francesco\";i:4;s:13:\"GOULON, Jos\u00e9\";i:5;s:15:\"ROGALEV, Andrei\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"JCOMEL\";s:8:\"\u0000*\u0000genre\";s:7:\"article\";s:7:\"\u0000*\u0000part\";s:0:\"\";s:9:\"\u0000*\u0000btitle\";s:0:\"\";s:8:\"\u0000*\u0000title\";s:157:\"Structural relaxations around Ti, Cr and Fe impurities in \u03b1-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations\";s:8:\"\u0000*\u0000place\";s:7:\"Bristol\";s:6:\"\u0000*\u0000pub\";s:20:\"Institute of Physics\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:2:\"14\";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
