Phase transition and elastic properties of beryllium sulfide semiconductor under high pressure
| Autor: | Chenghua Hu, Ping Zhou, Zhou Zheng, Chunlian Hu, Feng Wang, Jinghe Wu |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Work (thermodynamics)
Phase transition Condensed matter physics Chemistry business.industry Nanotechnology Electron Condensed Matter Physics Beryllium sulfide Electronic Optical and Magnetic Materials chemistry.chemical_compound Semiconductor Covalent bond Phase (matter) Atom business Instrumentation |
| Zdroj: | The European Physical Journal Applied Physics. 62:20103 |
| ISSN: | 1286-0050 1286-0042 |
| DOI: | 10.1051/epjap/2013130027 |
| Popis: | In this work, pressure-induced phase transition and elastic properties of BeS II–VI compounds semiconductor are investigated by first-principle method. Phase transition of BeS from direct gap semiconductor phase (ZB) to indirect-gap semiconductor phase (RS) occurs at 51.45 GPa accompanied by 11.23% volume collapse. Phase transition is due to S atom’s weakened electron attraction. Once the shared charge center of shared electron reaches 0.58 of the distance between Be and S, will the phase be unstable. Moreover, the broadened anti-bonding state and reduced bonding state display that tetrahedral Be-S covalent bonds are weakened. And then, the ZB structure is destroyed and rebuilt to RS structure. Furthermore, changes of covalent bond would cause evident variation of elastic constants and shears on {1 0 0} and {1 1 0} planes. |
| Databáze: | OpenAIRE |
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