Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study
Structural parameters, electronic structure and optical properties of the dialkali metal monotelluride M 2 Te (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure were investigated via ab initio calculations using the all electron linearized augmented plane wave approach based on den...
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| Format: | Article |
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Elsevier
2019
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| _version_ | 1796961813017919488 |
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| author | Souadia, Z. Bouhemadou, Abdelmadjid Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub Al Essa, S. |
| author_facet | Souadia, Z. Bouhemadou, Abdelmadjid Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub Al Essa, S. |
| author_sort | Souadia, Z. |
| collection | UM |
| description | Structural parameters, electronic structure and optical properties of the dialkali metal monotelluride M 2 Te (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure were investigated via ab initio calculations using the all electron linearized augmented plane wave approach based on density functional theory with and without including spin-orbit coupling (SOC). The exchange-correlation interactions were described within the PBEsol version of the generalized gradient approximation and Tran-Blaha modified Becke–Johnson potential (TB-mBJ). Optimized equilibrium lattice parameters are in excellent accordance with existing measured ones. Computed energy band dispersions show that the studied compounds are large band gap materials. Inclusion of SOC reduces the band gap value compared to the corresponding one calculated without including SOC. Determination of the energy band character and interatomic bonding nature are performed using the densities of states diagrams and charge density distribution map. Linear optical function spectra are predicted for a wide energy range and the origin of the dielectric function spectrum peaks are determined. © 2019 Elsevier Inc. |
| first_indexed | 2024-03-06T05:59:44Z |
| format | Article |
| id | um.eprints-23395 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:59:44Z |
| publishDate | 2019 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | um.eprints-233952020-01-13T07:55:01Z http://eprints.um.edu.my/23395/ Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study Souadia, Z. Bouhemadou, Abdelmadjid Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub Al Essa, S. Q Science (General) QC Physics Structural parameters, electronic structure and optical properties of the dialkali metal monotelluride M 2 Te (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure were investigated via ab initio calculations using the all electron linearized augmented plane wave approach based on density functional theory with and without including spin-orbit coupling (SOC). The exchange-correlation interactions were described within the PBEsol version of the generalized gradient approximation and Tran-Blaha modified Becke–Johnson potential (TB-mBJ). Optimized equilibrium lattice parameters are in excellent accordance with existing measured ones. Computed energy band dispersions show that the studied compounds are large band gap materials. Inclusion of SOC reduces the band gap value compared to the corresponding one calculated without including SOC. Determination of the energy band character and interatomic bonding nature are performed using the densities of states diagrams and charge density distribution map. Linear optical function spectra are predicted for a wide energy range and the origin of the dielectric function spectrum peaks are determined. © 2019 Elsevier Inc. Elsevier 2019 Article PeerReviewed Souadia, Z. and Bouhemadou, Abdelmadjid and Bin-Omran, Saad and Khenata, Rabah and Al-Douri, Yarub and Al Essa, S. (2019) Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study. Journal of Molecular Graphics and Modelling, 90. pp. 77-86. ISSN 1093-3263, DOI https://doi.org/10.1016/j.jmgm.2019.04.008 <https://doi.org/10.1016/j.jmgm.2019.04.008>. https://doi.org/10.1016/j.jmgm.2019.04.008 doi:10.1016/j.jmgm.2019.04.008 |
| spellingShingle | Q Science (General) QC Physics Souadia, Z. Bouhemadou, Abdelmadjid Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub Al Essa, S. Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study |
| title | Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study |
| title_full | Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study |
| title_fullStr | Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study |
| title_full_unstemmed | Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study |
| title_short | Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study |
| title_sort | electronic structure and optical properties of the dialkali metal monotelluride compounds ab initio study |
| topic | Q Science (General) QC Physics |
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