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A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs

By Nils Becker, Christoph Reimann, Dominik Weber, Tobias Clemens Lüdtke, Martin Lerch, Thomas Bredow and Richard Dronskowski

Abstract

The sesquioxides of molybdenum and tungsten have been reported as thin films or on surfaces as early as 1971, but the preparation of bulk materials and their crystal structures are still unknown up to the present day. We present a systematic ab initio approach to their possible syntheses and crystal structures applying complementary methods and basis-set types. For both compounds, the corundum structure is the most stable and does not display any imaginary frequencies. Calculations targeted at a high-pressure synthesis starting from the stable oxides and metals predict a reaction pressure of 15 GPa for Mo2O3 and over 60 GPa for W2O3

Topics: 546 Anorganische Chemie, DFT, high-pressure, molybdenum, sesquioxide, tungsten
Year: 2016
DOI identifier: 10.1515/zkri-2016-1960
OAI identifier: oai:depositonce.tu-berlin.de:11303/7301
Provided by: DepositOnce
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