Volume 90, Number 6, June 2010
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||16 July 2010|
Structural transitions of solid germane under pressure
Department of Physics and Materials Science, City University of Hong Kong - Hong Kong, China
2 Department of Physics and Institute of Theoretical Physics, Chinese University of Hong Kong - Hong Kong, China
3 Geophysical Laboratory, Carnegie Institution of Washington - Washington, DC 20015, USA
4 Department of Physics, South China University of Technology - Guangzhou 510640, China
Accepted: 16 June 2010
We present a structural characterization of solid germane (GeH4) under pressure from first-principles calculations. We find that this material undertakes a structural transformation from its low-pressure P21/c phase to high-pressure Cmmm phase at about 15 GPa where insulator-metal transition occurs, followed by two other metallic phases having the P21/m and C2/c structure at up to 200 GPa. Our results indicate that the metallization of GeH4 can be realized through band overlap within the material itself.
PACS: 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects / 71.15.Mb – Density functional theory local density approximation, gradient and other corrections / 71.20.-b – Electron density of states and band structure of crystalline solids
© EPLA, 2010
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