High-pressure structural phase transitions and electronic properties of the alkali hydride compounds XH (X=K, Rb and Cs)
| Autor: | Issam Abdelraziq, Rabah Khenata, Mohammed Abu-Jafar, Raed Jaradat, Diana Dahliah, Saad Bin Omran |
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| Rok vydání: | 2018 |
| Předmět: |
Phase transition
Bulk modulus Materials science Hydride Yukawa potential Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics Alkali metal 01 natural sciences Hybrid functional Condensed Matter::Materials Science Lattice constant 0103 physical sciences Physics::Atomic and Molecular Clusters General Materials Science Physics::Chemical Physics 010306 general physics 0210 nano-technology Wurtzite crystal structure |
| Zdroj: | Materials Chemistry and Physics. 208:132-142 |
| ISSN: | 0254-0584 |
| DOI: | 10.1016/j.matchemphys.2018.01.037 |
| Popis: | The equilibrium structural parameters, structural phase transition as well the electronic properties of XH compounds have been computed by using the first-principles calculations based on density-functional theory (DFT) and the full-potential linearized augmented plane-wave (FP-LAPW) method. The generalized gradient approximation (GGA) has been used for the exchange-correlation potential. The equilibrium structural parameters such as the lattice constant, the bulk modulus and the pressure-induced phase transition were calculated for rocksalt (RS), cesium chloride (CsCl), zincblende (ZB) and wurtzite (WZ) structures. The GGA, modified Becke-Johnson (mBJ-GGA) and Yukawa screened hybrid functional (YS-PBE0) schemes have been used to calculate the electronic properties. The mBJ-GGA and YS-PBE0 schemes have been found to be more accurate than GGA in computing the energy-band gap. An agreement of our results with the experimental and results of the other theoretical work indicate its reliability. The compounds under our investigation are found to be wide band gap semiconductors within the GGA, and insulators using the mBJ-GGA and YS-PBE0 approaches. |
| Databáze: | OpenAIRE |
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