Modified Becke–Johnson (mBJ) exchange potential investigations of the structural and optoelectronic properties of BaThO3 in cubic and orthorhombic phase
| Autor: | S. Meskine, Hamza Bennacer, Ali Zaoui, Abdelkader Boukortt, Y. Benaissa Cherif |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
business.industry Electromagnetic spectrum Materials Science (miscellaneous) Plane wave Electronic band Wide-bandgap semiconductor Insulator (electricity) 02 engineering and technology Electron 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials Condensed Matter::Materials Science 0103 physical sciences Materials Chemistry Density of states Optoelectronics Condensed Matter::Strongly Correlated Electrons Orthorhombic crystal system 010306 general physics 0210 nano-technology business |
| Zdroj: | Computational Condensed Matter. 18:e00355 |
| ISSN: | 2352-2143 |
| DOI: | 10.1016/j.cocom.2018.e00355 |
| Popis: | The all electrons full potential linearized augmented plane waves (FP-LAPW) method with GGA, LDA and mBJ approximation is used to study BaThO3 perovskite in cubic and orthorhombic phases. The structural parameters are found consistent with the experimental results. The electronic band structures and density of states demonstrate that BaThO3 is a wide band gap insulator in both phases. Furthermore, the optical properties demonstrate that the optical gap of the material is 5.8 eV, which lies in the UV region of the electromagnetic spectrum and hence the compound can be used in optoelectronic devices. |
| Databáze: | OpenAIRE |
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