Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8000698 | Journal of Alloys and Compounds | 2015 | 6 Pages |
Abstract
We have studied the elastic, electronic and magnetic properties along with the thermoelectric properties of an undoped filled skutterudite EuFe4Sb12 using full-potential linearized augmented plane wave (FP-LAPW) method. The LSDA, LSDAÂ +Â U and a new exchange-correlation functional called modified Becke Johnson (mBJ) potential based on density functional theory (DFT) were used for studying material properties. The Eu-f and Fe-d are strongly correlated elements thus the inclusion of Coulomb repulsion (U) expected to give an exact ground state properties. The exchange-splitting of Eu-4f states were analyzed to explain the ferromagnetic behavior of EuFe4Sb12 (half-metallic behavior). The numerical values of isotropic elastic parameters and related properties are estimated in the framework of the Voigt-Reuss-Hill approximation. The calculation of thermal transport properties at various temperature shows the high value of Seebeck coefficient and figure of merit (ZT)Â =Â 0.25 at room temperature in consistent to the experimental results.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
A. Shankar, D.P. Rai, R. Khenata, J. Maibam, Sandeep Sandeep, R.K. Thapa,