Spin-Polarized Study of the Structural, Optoelectronic, and Thermoelectric Properties of the Melilite-Type Gd2Be2GeO7 Compound
| Autor: | Fafa Chiker, Najet Baki, Yasser Abderrahim Khachai, Houari Khachai, Redouane Miloua, Rabah Khenata, Saad Bin-Omran, Abdelmadjid Bouhemadou, Mohammed Benali Kanoun, Souraya Goumri-Said |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Crystals, Vol 12, Iss 10, p 1397 (2022) |
| Druh dokumentu: | article |
| ISSN: | 12101397 2073-4352 |
| DOI: | 10.3390/cryst12101397 |
| Popis: | The present work is a theoretical study of the structural and spin-polarized dependent optoelectronic thermoelectric properties of the melilite-typeGd2Be2GeO7 compound, using the full potential linearized augmented plane wave approach in the framework of density functional theory. The predicted structural parameters are in good accordance with the measured counterparts. It is found that the title compound is more stable in the ferromagnetic order than in the non-magnetic order. The calculated band structure using the modified Becke–Johnson potential reveals that the studied compound has a wide bandgap of 3.78 eV. The frequency-dependent linear optical spectra are studied in an energy range expanding from 0 to 30 eV. Finally, the semi classical Boltzmann theory as incorporated in the Boltztrap code is used to study the spin-polarized dependent transport properties. The obtained results show that Gd2Be2GeO7 is a potential candidate for conversion energy device applications. |
| Databáze: | Directory of Open Access Journals |
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