2017/08/03 by Shivprasad S. Shastri, Shastri, Shivprasad S., Sudhir K. Pandey +1
Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Semiconductor materials and interfaces #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.1708.01180
openalex publication_date 2017/08/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Fe2VAl and Fe2TiSn are full Heusler compounds with non-magnetic\nground state. The two compouds are good thermoelectric materials. PBE and\nLDA(PW92) are the two most commonly used density functionals to study the\nHeusler compounds. Along with these two well studied exchange-correlation\nfunctionals, recently developed PBEsol, mBJ and SCAN functionals are employed\nto study the two compounds. Using the five functionals equilibrium lattice\nparameter and bulk modulus are calculated. Obtained values are compared with\nexperimental reports wherever available. Electronic structure properties are\nstudied by calculating dispersion curves, total and partial density of states.\nFor Fe2VAl, band gap of 0.22 eV is obtained from the mBJ potential which\nis in reasonable agreement with experimental value while, for Fe2TiSn band\ngap of 0.68 eV is obtained. Fe2VAl is predicted to be semimetallic with\ndifferent values of negative gaps from LDA,PBEsol,PBE and SCAN functionals.\nWhereas, Fe2TiSn is found to be semimetallic(semiconducting) from\nLDA,PBEsol(PBE,SCAN) functionals employed calculations. From the dispersion\ncurve effective mass values are also computed to see the contribution to the\nSeebeck coefficient. In Fe2TiSn, a flat band is present along the\n\Γ-X direction with calculated value of effective mass \∼36 more than\nthe mass of electron. The improvements or inadequacies among the functionals in\nexplaining the properties of full Heusler alloys for thermoelectric application\nare thus observed through this study.\n