Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional
Linearized augmented plane wave plus local orbitals (LAPW + lo) method designed within density functional theory (DFT) has been used in this study to calculate the structural, electronic and thermoelectric properties of XCuOTe (X=Bi, Ce, La). Generalized gradient approximation, Wu-Cohen (GGA-WC) par...
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| Format: | Article |
| Language: | English |
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Penerbit UTM Press
2016
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| Online Access: | http://eprints.utm.my/73742/1/MuhammadAzimIzzudin2016_InvestigationofStructuralElectronicandThermoelectric.pdf |
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| author | Mohd Amin, M. A. I. Ahmed, R. Shaari, A. Ul-Haq, B. Mohamad, M. Muhamad, M. N. |
| author_facet | Mohd Amin, M. A. I. Ahmed, R. Shaari, A. Ul-Haq, B. Mohamad, M. Muhamad, M. N. |
| author_sort | Mohd Amin, M. A. I. |
| collection | ePrints |
| description | Linearized augmented plane wave plus local orbitals (LAPW + lo) method designed within density functional theory (DFT) has been used in this study to calculate the structural, electronic and thermoelectric properties of XCuOTe (X=Bi, Ce, La). Generalized gradient approximation, Wu-Cohen (GGA-WC) parameterized exchange correlation functional, was used. The structural and electronic calculations have a good agreement with previous study. For thermoelectric calculation, semi empirical Boltzmann approach implemented in BoltzTraP package was used to calculate Seebeck coefficient, electronic conductivity as well as thermal conductivity. By referring to previous studies, the results have good agreement with them. In addition, the Seebeck coefficient of these materials was calculated as a function of the chemical potential at temperatures 300K, 600K, and 900K. Our calculations highlight suitability of these materials for applications in thermoelectric devices. |
| first_indexed | 2024-03-05T20:06:51Z |
| format | Article |
| id | utm.eprints-73742 |
| institution | Universiti Teknologi Malaysia - ePrints |
| language | English |
| last_indexed | 2024-03-05T20:06:51Z |
| publishDate | 2016 |
| publisher | Penerbit UTM Press |
| record_format | dspace |
| spelling | utm.eprints-737422017-11-18T03:51:15Z http://eprints.utm.my/73742/ Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional Mohd Amin, M. A. I. Ahmed, R. Shaari, A. Ul-Haq, B. Mohamad, M. Muhamad, M. N. QC Physics Linearized augmented plane wave plus local orbitals (LAPW + lo) method designed within density functional theory (DFT) has been used in this study to calculate the structural, electronic and thermoelectric properties of XCuOTe (X=Bi, Ce, La). Generalized gradient approximation, Wu-Cohen (GGA-WC) parameterized exchange correlation functional, was used. The structural and electronic calculations have a good agreement with previous study. For thermoelectric calculation, semi empirical Boltzmann approach implemented in BoltzTraP package was used to calculate Seebeck coefficient, electronic conductivity as well as thermal conductivity. By referring to previous studies, the results have good agreement with them. In addition, the Seebeck coefficient of these materials was calculated as a function of the chemical potential at temperatures 300K, 600K, and 900K. Our calculations highlight suitability of these materials for applications in thermoelectric devices. Penerbit UTM Press 2016 Article PeerReviewed application/pdf en http://eprints.utm.my/73742/1/MuhammadAzimIzzudin2016_InvestigationofStructuralElectronicandThermoelectric.pdf Mohd Amin, M. A. I. and Ahmed, R. and Shaari, A. and Ul-Haq, B. and Mohamad, M. and Muhamad, M. N. (2016) Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional. Jurnal Teknologi, 78 (3). pp. 105-110. ISSN 0127-9696 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84960090981&doi=10.11113%2fjt.v78.7474&partnerID=40&md5=8686062d1be492bfa1de5bba8bdf0da3 |
| spellingShingle | QC Physics Mohd Amin, M. A. I. Ahmed, R. Shaari, A. Ul-Haq, B. Mohamad, M. Muhamad, M. N. Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional |
| title | Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional |
| title_full | Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional |
| title_fullStr | Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional |
| title_full_unstemmed | Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional |
| title_short | Investigation of structural, electronic and thermoelectric properties of XCUOTE (X: BI, CE, LE) with GGA-WC exchange correlation functional |
| title_sort | investigation of structural electronic and thermoelectric properties of xcuote x bi ce le with gga wc exchange correlation functional |
| topic | QC Physics |
| url | http://eprints.utm.my/73742/1/MuhammadAzimIzzudin2016_InvestigationofStructuralElectronicandThermoelectric.pdf |
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