Thermoelectric and Magnetic Properties in Doped Fe 2 VAl Based on a Bipolar Random Anderson Model

We investigate the thermoelectric and magnetic properties of Si-substituted n-type and Ti-substituted p-type Heusler alloy Fe 2 VAl using the bipolar random Anderson model, which has been introduced recently to study antisite-defect effects associated with the sign change of the Seebeck coefficient in thermally quenched Fe 2 VAl. Based on the electronic states of both n- and p-type compounds, with the rigid-band shift of the Fermi energy and a temperature-dependent scattering rate taken into account, we elucidate how antisite defects simultaneously influence thermoelectric transport and local magnetic moments. We find that the magnetic moments are enhanced in n-type Fe 2 VAl, whereas they are suppressed in p-type Fe 2 VAl compared with the undoped compound. These contrasting magnetic responses highlight the impact of antisite spin polarization on thermoelectric properties and demonstrate the crucial role of antisite defects in realizing magneto-thermoelectric functionalities in Heusler-type alloys.