X-dependence of energy band structures and thermoelectricity of CeRu₄X₁₂ (X = P, As, Sb)

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• 作者：A. Shankar ; P. K. Mandal ; R. K. Thapa
• 刊名：Journal of Materials Science
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：52
• 期：3
• 页码：1511-1522
• 全文大小：en>
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general; Characterization and Evaluation of Materials; Polymer Sciences; Continuum Mechanics and Mechanics of Materials; Crystallography and Scattering Methods; Classical Mechanics;
• 出版者：Springer US
• ISSN：1573-4803
• 卷排序：52

文摘

The electronic structures of the filled skutterudites CeRu₄X₁₂ (X = P, As, Sb) are calculated using the first-principles density functional theory to understand the region close to Fermi energy level (E_F). The effects of the localized electrons present in the sample materials are treated by including the Hubbard’s ‘<em class="EmphasisTypeItalic ">U’em> term in the calculation. The study of the energy band structures suggests the semiconducting nature of CeRu₄P₁₂ and CeRu₄As₁₂ with the presence of an indirect energy of 0.227 and 0.146 eV, respectively. The addition of Sb atom diminishes the opening of the hybridized energy band-gap above the E_F, giving the metallic nature for CeRu₄Sb₁₂. The analysis of the thermal transport properties suggests the high value of Seebeck coefficient with large thermopower at room temperature.