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Theoretical Investigations Of The Electronic, Magnetic, And Thermoelectric Properties Of Transition-Metal Based Compounds, Haleoot Edaan Raad

Graduate Theses and Dissertations

The electronic, magnetic, and thermoelectric properties of transition-metal based compounds were investigated by using the density functional theory and Boltzmann transport formalism. It was found that the Co-based Heusler compounds and InSe monochalcogenide are among the materials that may be used for future thermoelectric devices. Furthermore, the investigation showed that the quaternary Heusler compounds, such as, CoFeYGe, where Y is Ti or Cr, are half-metallic ferromagnetic materials with full electron spin polarization. The lattice thermal conductivity (κL) was found to decrease for these alloys as the temperature increases. The present investigation indicated that the phonon optical modes have a major …