Electronic band structure and influence of uniaxial stresses on the properties of K2SO4 crystal: ab initio study
| Autor: | M. Jaskólski, Bohdan Andriyevsky, Z. O. Kashuba, V. Stadnyk, M. O. Romanyuk, M. M. Romanyuk |
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| Rok vydání: | 2013 |
| Předmět: |
Materials science
General Computer Science Condensed matter physics Band gap Ab initio General Physics and Astronomy General Chemistry Crystal Condensed Matter::Materials Science Computational Mathematics Crystallography Mechanics of Materials CASTEP Density of states General Materials Science Density functional theory Electronic band structure Refractive index |
| Zdroj: | Computational Materials Science. 79:442-447 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2013.06.048 |
| Popis: | Influence of the uniaxial stresses on the electronic band structure, density of states, and optical properties of the potassium sulphate crystal β-K2SO4 have been studied in the framework of the density functional theory using the ab initio code CASTEP (CAmbridge Serial Total Energy Package). Increase of the band gap Eg of the crystal takes place for there crystallographical directions and for moderate uniaxial stresses, σ |
| Databáze: | OpenAIRE |
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