Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH4 (M = B, Al, Ga)
| Autor: | Kanagaprabha Shanmugam, Santhosh Manoharan, Sudhapriyanga Ganesapandian, Iyakutti Kombiah, Rajeswarapalanichamy Ratnavelu |
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| Rok vydání: | 2015 |
| Předmět: |
Materials science
Metals and Alloys chemistry.chemical_element Crystal structure Electronic structure Industrial and Manufacturing Engineering Rubidium Crystallography chemistry.chemical_compound Tetragonal crystal system chemistry Ab initio quantum chemistry methods Orthorhombic crystal system Organometallic chemistry Monoclinic crystal system |
| Zdroj: | Acta Metallurgica Sinica (English Letters). 28:975-983 |
| ISSN: | 2194-1289 1006-7191 |
| DOI: | 10.1007/s40195-015-0281-1 |
| Popis: | Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4 (M = B, Al, Ga) for five different crystal structures, namely hexagonal (P63mc), tetragonal (P42/nmc), tetragonal (P421c), orthorhombic (Pnma) and monoclinic (P21/c). Among the considered structures, tetragonal (P421c) phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal (P421c) to monoclinic (P21/c) phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure. |
| Databáze: | OpenAIRE |
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