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Main Title: A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs
Author(s): Becker, Nils
Reimann, Christoph
Weber, Dominik
Lüdtke, Tobias Clemens
Lerch, Martin
Bredow, Thomas
Dronskowski, Richard
Type: Article
Language Code: en
Is Part Of: 10.14279/depositonce-6027
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.
Issue Date: 2016
Date Available: 23-Dec-2017
DDC Class: 546 Anorganische Chemie
Subject(s): DFT
Journal Title: Zeitschrift für Kristallographie - Crystalline Materials
Publisher: De Gruyter
Publisher Place: Berlin
Volume: 232
Issue: 1-3
Publisher DOI: 10.1515/zkri-2016-1960
Page Start: 69
Page End: 75
EISSN: 2194-4946
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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