Electronic structure and thermoelectricity of filled skutterudite EuRu₄As₁₂: a DFT calculation

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• 作者：A. Shankar ; D. P. Rai ; Sandeep ; M. P. Ghimire ; R. K. Thapa
• 关键词：Filled ; skutterudites ; FP ; LAPW ; LSDA+U ; Seebeck coefficient ; Figure of merit
• 刊名：Indian Journal of Physics
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：91
• 期：1
• 页码：17-23
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics, general; Astrophysics and Astroparticles;
• 出版者：Springer India
• ISSN：0974-9845
• 卷排序：91

文摘

On the basis of the first-principles density functional theory (DFT), we have investigated the electronic structure, elastic and magnetic properties of the filled skutterudite EuRu₄As₁₂ using the full-potential linearized augmented plane wave (FP-LAPW) method. The calculations presented here are carried out within the framework of the local spin density approximation (LSDA) approach. The effects of the localized electrons are treated by including Hubbard’s U term in the calculation. The study of the elastic properties suggests the brittle nature of the material with covalent contribution in the atomic bonding. EuRu₄As₁₂ is a semi-metal with the presence of the bands originating from the bottom of the conduction region crossing the Fermi energy level (E_F) more than twice. The existence of the high density of states at E_F implies the large thermopower of the material and likely to be an effective candidate for the thermoelectric application. The exchange-splitting of Eu-f states are analyzed to explain the ferromagnetic ground state of the material. The analysis of the thermal transport properties suggests the high value of Seebeck coefficient of the material with figure of merit (ZT) value of 0.55, which is consistent with the values obtained for the analogous compounds.