A density-functional study on the stability of anatase-type phases in the system Mg–Ta–O–N

Magnesium-doped tantalum oxynitrides, which were prepared by ammonolysis of amorphous mixed oxides, have been investigated using quantum-theoretical methods. For small magnesium amounts (5 cat%), density-functional total-energy calculations indicate an anatase-type structure consisting of stretched,...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of solid state chemistry 2008-10, Vol.181 (10), p.2684-2689
Hauptverfasser:	Wolff, Holger, Lerch, Martin, Schilling, Heikko, Bähtz, Carsten, Dronskowski, Richard
Format:	Artikel
Sprache:	eng
Schlagworte:	AMMONOLYSIS Anatase ANIONS CATIONS Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology DENSITY FUNCTIONAL METHOD Density-functional theory DOPED MATERIALS Electron states Exact sciences and technology Inorganic compounds INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MAGNESIUM MAGNESIUM IONS MAGNESIUM OXIDES Materials science Methods of electronic structure calculations Oxynitrides Phase diagrams and microstructures developed by solidification and solid-solid phase transformations Phase diagrams of other materials Physics SPACE GROUPS STABILITY Structure of solids and liquids crystallography Structure of specific crystalline solids SYNCHROTRON RADIATION TANTALUM TANTALUM NITRIDES X-RAY DIFFRACTION
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!