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A First‐Principles Study on the Existence of Niobium and Tantalum Sesquioxide
Author(s) -
Wessel Claudia,
Dronskowski Richard
Publication year - 2012
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200091
Subject(s) - sesquioxide , tantalum , niobium , density functional theory , materials science , inorganic chemistry , thermodynamics , chemistry , metallurgy , computational chemistry , physics
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‐Ga 2 O 3 ] 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.