Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations

Home | About RECERCAT | Contact

Català | Castellano

All of RECERCAT

By Communities &
Collections By Defense Date By Authors By Titles By Subject

This Collection

By Defense Date By Authors By Titles By Subject

Statistics

View Statistics All RECERCAT

My RECERCAT

Other repositories directory

RECERCAT Home > Universitat de Barcelona > Ciència dels Materials i Química Física > Articles publicats en revistes (Ciència dels Materials i Química Física) > View document

To access the full text documents, please follow this link: http://hdl.handle.net/2445/10824

dc.contributor	Universitat de Barcelona
dc.contributor.author	García-Fernández, P.
dc.contributor.author	Sousa Romero, Carmen
dc.contributor.author	Aramburu, J. A.
dc.contributor.author	Barriuso, M. T.
dc.contributor.author	Moreno Sereno, Mauricio
dc.date	2010-01-22T13:12:45Z
dc.date	2010-01-22T13:12:45Z
dc.date	2005
dc.identifier.citation	0163-1829
dc.identifier.citation	528090
dc.identifier.uri	http://hdl.handle.net/2445/10824
dc.format	5 p.
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	The American Physical Society
dc.relation	Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.72.155107
dc.relation	Physical Review B, 2005, vol. 72, núm. 15. p. 155107-1-155107-15
dc.relation	http://dx.doi.org/10.1103/PhysRevB.72.155107
dc.rights	(c) The American Physical Society, 2005
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	Materials
dc.subject	Estructura electrònica
dc.subject	Materials
dc.subject	Electronic structure
dc.title	Coherent tunnelling in Cu2+- and Ag2+-doped MgO and CaO: Cu2+ explored through ab initio calculations
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion
dc.description.abstract	The observation of coherent tunnelling in Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ was a crucial discovery in the realm of the Jahn-Teller (JT) effect. The main reasons favoring this dynamic behavior are now clarified through ab initio calculations on Cu2+ - and Ag2+ -doped cubic oxides. Small JT distortions and an unexpected low anharmonicity of the eg JT mode are behind energy barriers smaller than 25 cm-1 derived through CASPT2 calculations for Cu2+ - and Ag2+ -doped MgO and CaO:Cu2+ . The low anharmonicity is shown to come from a strong vibrational coupling of MO610- units (M=Cu,Ag) to the host lattice. The average distance between the d9 impurity and ligands is found to vary significantly on passing from MgO to SrO following to a good extent the lattice parameter.

Show simple item record

All of RECERCAT

This Collection

Statistics

My RECERCAT

Related documents

Other documents of the same author