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Full-Text Articles in Physics
Materials Design For Energy Applications Using Ab- Initio Calculations, Hind Hemaidee Alqurashi
Materials Design For Energy Applications Using Ab- Initio Calculations, Hind Hemaidee Alqurashi
Graduate Theses and Dissertations
The structural, dynamical, electronic, and thermoelectric properties of rock-salt and wurtzite Cd1-xZnxO alloys, VTiRhZ (Al, Ga, In, Si, Ge, Sn) and ZrTiRhZ (Ge, Sn) quaternary Heusler alloys (QHAs) were investigated using density functional theory (DFT) and semi-classical Boltzmann transport theory. From these calculations, the alloys were identified as potential materials for future thermoelectric applications. Furthermore, the magnetic and spin-polarization properties of these QHAs were investigated. The total magnetic moments were found to be integer values for all QHAs. In addition, all studied QHAs except VTiRhAl possess a half-metallic behavior with a 100% spin-polarization. The half-metallic ferromagnetic behavior makes them promising …
Investigation Of The Structural, Electronic, And Thermoelectric Properties Of Mono- Chalcogenides, Aida Sheibani
Investigation Of The Structural, Electronic, And Thermoelectric Properties Of Mono- Chalcogenides, Aida Sheibani
Graduate Theses and Dissertations
The structural, electronic, and thermoelectric properties of GeTe are studied using density functional theory and Boltzmann transport equations. This material has a rhombohedral crystal structure in ambient temperature with a ferroelectric behavior due to lack of inversion symmetry. This study suggests that the presence of asymmetry in GeTe can lead to an improvement in the thermoelectric properties of this material. In addition, studies on introducing Group III, IV, and V dopants to GeSe show that while these impurities can improve the power factor and decrease the lattice thermal conductivity, they cannot enhance the figure of merit.
Theoretical Investigations Of The Electronic, Magnetic, And Thermoelectric Properties Of Transition-Metal Based Compounds, Haleoot Edaan Raad
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 …