Density functional simulation of metal oxides: Al2O3 and Fe3O4

• Autorzy: Łodziana Z.
• Języki publikacji: EN

Abstrakty

EN

The study of the metal oxides is a rapidly developing area of research. Below a theoretical method based on the density functional theory, common in studying ceramics, is briefly presented. Application of the theory to the surface and the bulk properties of alumina and magnetite are presented. Relaxation mechanism of two different surfaces of alumina and the (100) surface of Fe3O4 are shown. The mutual stability of the ? and ? phases of Al2O3 is calculated.

Słowa kluczowe

EN

density functional theory; metal oxides; alumina; magnetite

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2004
• Tom: Vol. 8, No 4
• Strony: 561--572
• Opis fizyczny: Bibliogr. 37 poz., rys.

Twórcy

autor

Łodziana Z.

• Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Cracow, Poland Center for Atomic-scale Materials Physics, Department of Physics, DTU, Building 307, DK-2800 Lyngby, Denmark

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