hal.structure.identifier	Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.author	MATAR, Samir F.
hal.structure.identifier	Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.author	POUCHARD, Michel
dc.date.issued	2013
dc.identifier.issn	1293-2558
dc.description.abstractEn	A revisit of the early crystal structure determination of rhombohedral ThNF is done using DFT based methods. From full geometry optimizations and energies, an insulating ground state with updated atomic coordinates is identified in better agreement with an iono-covalent chemical picture showing stronger Th-N bonding versus Th-F and d(Th-N) < d(Th-F). A comparison with tetragonal ThNCl homolog is presented.
dc.language.iso	en
dc.publisher	Elsevier
dc.title.en	Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF
dc.type	Article de revue
dc.identifier.doi	10.1016/j.solidstatesciences.2013.01.007
dc.subject.hal	Chimie/Matériaux
bordeaux.journal	Solid State Sciences
bordeaux.page	123-126
bordeaux.volume	18
bordeaux.peerReviewed	oui
hal.identifier	hal-00805008
hal.version	1
hal.popular	non
hal.audience	Internationale
hal.origin.link	https://hal.archives-ouvertes.fr//hal-00805008v1
bordeaux.COinS	ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2013&rft.volume=18&rft.spage=123-126&rft.epage=123-126&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&POUCHARD,%20Michel&rft.genre=article

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Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF