Spin + Charge Polarons and their impact on charge transport
Lead PI:Dr. Charles Patterson
Abstract:Functional oxides which are proposed for study include copper oxide transparent conducting oxides, magnetite, doped magnetite and ferromagnetic thin films of non-magnetic oxides such as ZnO for spintronics applications and oxides with the pyrochlore structure, which have ultra-high-k values. In each case we will simulate vibrational, electron paramagnetic resonance or optical spectroscopies with the aim of understanding how these oxides acquire their properties. We propose to use the Crystal code, with which we have more than 10 years’ experience, and we will acquire experience in using the Quantum-Espresso code. We will also continue development of the Exciton code. We will use methods with which we have extensive experience and we will acquire experience in calculating EPR spectra of paramagnetic defects and Raman scattering cross-sections of ultra-high-k oxides.