Electronic structure and anisotropic chemical bonding in TiNF from ab initio study
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2012 | |
| dc.identifier.issn | 0022-4596 | |
| dc.description.abstractEn | Accounting for disorder in anatase titanium nitride fluoride TiNF is done through atoms re-distributions based on geometry optimizations using ultra soft pseudo potentials within density functional theory DFT. The fully geometry relaxed structures are found to keep the body centering of anatase (<i>I</i>4<sub>1</sub>/<i>amd</i> No. 141). The new structural setups are identified with space groups <i>I</i>-4<i>m</i>2 No. 119 and <i>Imm</i>2 No. 44 which obey the "group to subgroup" relationships with respect to anatase. In the ground state <i>Imm</i>2 structure identified from energy differences, TiNF is found semi-conducting with similar density of states features to anatase TiO<sub>2</sub> and a chemical bonding differentiated between covalent like Ti-N versus ionic like Ti-F. Inter-anion N-F bonding is also identified. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | Electronic structure and anisotropic chemical bonding in TiNF from ab initio study | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jssc.2011.10.041 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Journal of Solid State Chemistry | |
| bordeaux.page | 25-30 | |
| bordeaux.volume | 185 | |
| bordeaux.issue | 1 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00653327 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| dc.subject.it | Nitride-fluoride | |
| dc.subject.it | DFT | |
| dc.subject.it | Semi-conducting | |
| dc.subject.it | Iono-covalent bonding | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00653327v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Solid%20State%20Chemistry&rft.date=2012&rft.volume=185&rft.issue=1&rft.spage=25-30&rft.epage=25-30&rft.eissn=0022-4596&rft.issn=0022-4596&rft.au=MATAR,%20Samir%20F.&rft.genre=article |
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