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Anomalously large Born effective charges in cubic WO3

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Detraux, F Ghosez, P. Gonze, Xavier [UCL]

Within density-functional theory, we compute the Born effective charges of tungsten trioxyde in its reference cubic phase (defect-perovskite structure). For the tungsten atom, the effective charge tensor is isotropic, with Z(W)*=+12.51. For the oxygen atoms, the two independent components of the tensor, corresponding, respectively, to a displacement of the atom parallel or perpendicular to the W-O bond, have the values Z(O parallel to)* = -9.13 and Z(O perpendicular to)* = -1.68. Z(W)* and Z(O parallel to)* are anomalously large with respect to the nominal ionic charges (+6 on W and -2 on O), but compatible with the Born effective charges found in related ABO(3)-perovskite compounds.

Type de document Article de périodique (Journal article) – Article de recherche
Type d'accès Accès restreint
Année de publication 1997
Langue Anglais
Information sur le périodique "Physical review. B, Condensed matter and materials physics" - Vol. 56, no. 3, p. 983-985 (2004)
Peer reviewed oui
Editeur American Physical Soc (College Pk)
issn 1098-0121
e-issn 1550-235X
Statut de la publication Publié
Affiliations UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Liens
  1. Salje E., Lattice dynamics of WO3, 10.1107/s0567739475000757
  2. Ph. Labbe, in Diffusionless Phase Transitions and Related Structures in Oxydes (1992)
  3. Hjelm Anders, Granqvist Claes G., Wills John M., Electronic structure and optical properties ofWO3,LiWO3,NaWO3, andHWO3, 10.1103/physrevb.54.2436
  4. Nishide T., Yamaguchi H., Mizukami F., Crystal modulation of tungsten oxide gels and films prepared by the sol-gel process using 2,4-pentanedione as an organic ligand, 10.1007/bf01154508
  5. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  6. Gonze Xavier, Allan Douglas C., Teter Michael P., Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory, 10.1103/physrevlett.68.3603
  7. Resta R., Posternak M., Baldereschi A., Towards a quantum theory of polarization in ferroelectrics: The case ofKNbO3, 10.1103/physrevlett.70.1010
  8. Zhong W., King-Smith R. D., Vanderbilt David, Giant LO-TO splittings in perovskite ferroelectrics, 10.1103/physrevlett.72.3618
  9. Ghosez Ph., Gonze X., Lambin Ph., Michenaud J.-P., Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features, 10.1103/physrevb.51.6765
  10. Ph. Ghosez, Ferroelectrics, 164, 113 (1995)
  11. Yu Rici, Krakauer Henry, First-Principles Determination of Chain-Structure Instability in KNbO3, 10.1103/physrevlett.74.4067
  12. Lasota Chris, Wang Cheng-Zhang, Yu Rici, Krakauer Henry, Ab initiolinear response study of SrTiO3, 10.1080/00150199708016086
  13. Pickett Warren E., Pseudopotential methods in condensed matter applications, 10.1016/0167-7977(89)90002-6
  14. Payne M. C., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D., Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients, 10.1103/revmodphys.64.1045
  15. Sugiyama Kazuhiko, Yoda Jun, Production ofYbH+by chemical reaction ofYb+in excited states withH2gas, 10.1103/physreva.55.r10
  16. Teter Michael, Additional condition for transferability in pseudopotentials, 10.1103/physrevb.48.5031
  17. Koffyberg F.P., Dwight K., Wold A., Interband transitions of semiconducting oxides determined from photoelectrolysis spectra, 10.1016/0038-1098(79)91182-7
  18. Bullett D.W., A theoretical study of the x-dependence of the conduction-band density of states in metallic sodium tungsten bronzes NaxWO3, 10.1016/0038-1098(83)90695-6
  19. Sham L. J., Schlüter M., Density-Functional Theory of the Energy Gap, 10.1103/physrevlett.51.1888
  20. Kopp L., Harmon B.N., Liu S.H., Band structure of cubic NaxWO3, 10.1016/0038-1098(77)90248-4
  21. King-Smith R. D., Vanderbilt David, First-principles investigation of ferroelectricity in perovskite compounds, 10.1103/physrevb.49.5828
  22. Posternak M., Resta R., Baldereschi A., Role of covalent bonding in the polarization of perovskite oxides: The case ofKNbO3, 10.1103/physrevb.50.8911
  23. Ghosez Ph, Gonze X, Michenaud J.-P, Coulomb interaction and ferroelectric instability of BaTiO3, 10.1209/epl/i1996-00404-8
  24. W. A. Harrison, Electronic Structure and the Properties of Solids (1980)
Référence bibliographique Detraux, F ; Ghosez, P. ; Gonze, Xavier. Anomalously large Born effective charges in cubic WO3. In: Physical review. B, Condensed matter and materials physics, Vol. 56, no. 3, p. 983-985 (2004)
Permalien http://hdl.handle.net/2078.1/46127