A First-Principles Study on the Existence of Niobium and Tantalum Sesquioxide

The heretofore nonexistent crystalline sesquioxides of niobium and tantalum were forecast and further investigated by density‐functional theory (GGA, PBE, PAW). The calculations targeted at high‐pressure syntheses predict a reaction pressure of 9 GPa for niobium and 24 GPa for tantalum sesquioxide,...

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Bibliographic Details
Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2012-10, Vol.638 (12-13), p.2117-2122
Main Authors: Wessel, Claudia, Dronskowski, Richard
Format: Article
Language:English
Subjects:
Density-functional calculation
Effective coordination number (ECoN)
High-pressure synthesis
Niobium
Tantalum
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Summary:The heretofore nonexistent crystalline sesquioxides of niobium and tantalum were forecast and further investigated by density‐functional theory (GGA, PBE, PAW). The calculations targeted at high‐pressure syntheses predict a reaction pressure of 9 GPa for niobium and 24 GPa for tantalum sesquioxide, respectively, when starting from the stable oxides and the metals. For both compounds the starting [β‐Ga2O3] type leads to the lowest‐energy structure, despite the fact that imaginary phonon frequencies indicate the dynamically unstable character of the eventually found structure type.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201200091