Published in

De Gruyter, Zeitschrift für Kristallographie - Crystalline Materials, 1-3(232), p. 69-75, 2016

DOI: 10.1515/zkri-2016-1960

Links

Tools

Export citation

Search in Google Scholar

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

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Red circle
Preprint: archiving forbidden
Red circle
Postprint: archiving forbidden
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

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.