Theoretical investigation of the thermoelectric transport properties of BaSi2
The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated b...
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| Published in | Chinese physics B Vol. 20; no. 4; pp. 379 - 383 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
IOP Publishing
01.04.2011
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/20/4/046103 |
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| Abstract | The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further eval- uated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi2 is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties. |
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| AbstractList | The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further eval- uated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi2 is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties. |
| Author | 彭华 王春雷 李吉超 张睿智 王洪超 孙毅 |
| AuthorAffiliation | School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China Physics Department, Changji University, Changji 831100, Xinjiang Uygur Autonomous Region, China |
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| DOI | 10.1088/1674-1056/20/4/046103 |
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| DocumentTitleAlternate | Theoretical investigation of the thermoelectric transport properties of BaSi2 |
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| Notes | thermoelectric transport property, density functional theory, Boltzmann transport theory 11-5639/O4 O641.121 TN204 |
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| Snippet | The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the... |
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| StartPage | 379 |
| SubjectTerms | Boltzmann 塞贝克系数 密度泛函理论 平面波方法 热电传输特性 电子结构 载流子浓度 输运理论 |
| Title | Theoretical investigation of the thermoelectric transport properties of BaSi2 |
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