期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 81, 期 -, 页码 133-140出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2013.07.032
关键词
First-principles calculations; Crystal structure; Phase stability; Semiconductor compounds, Nb2O5
资金
- Vicerrectoria de Investigacion y Extension-ITM (Colombia)
- Vicerrector a de Docencia-Universidad de Antioquia (Colombia)
- FAPESP
- CNPq (Brazil)
Niobium pentoxide is a polymorphic wide-gap semiconductor with good dielectric properties that make it an important material in technological applications. In spite of its significance, there are not theoretical studies of its phase stability and polymorphism. We have investigated the energetics and phase stability of several phases of Nb2O5 under pressure. The equation of state, the isothermal bulk moduli and the equilibrium crystal structures have been calculated from first-principles density functional theory for pressures up to 100 kbar. The equation of state reveals that the stable crystalline structure at zero pressure is the H phase, then, a crystallographic phase transition takes place at 0.24 kbar to the B phase. Additionally, it is shown that in the pressure range studied the B phase remains as the sole high-pressure stable phase. (C) 2013 Elsevier B.V. All rights reserved.
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