Quantum-mechanical description of materials, so-called ab-initio calculations, has been a very fast-developing area of physics in the last 20-30 years. This developing happens in a few directions. Since one cannot treat the multi-electron system, one most frequently employs the so-called density functional theory (DFT) to describe the electronic structure. Thus, on the one hand, density functionals themselves are being constantly improved. On the other hand, algorithms are being developed that allow treating increasingly larger and more complex systems. Point defects in solids are exactly such systems. The current surge in interest in their properties is related to their application in quantum information processing [A. Alkauskas et al., Defects by design: Quantum nanophotonics in emerging materials, Nanophotonics 8, 1863 (2019)]. Optical absorption and emission are very important for the identification of these defects. For this reason Electronic structure theory laboratory at FTMC has been developing computational methods to describe optical lineshapes at defects. In 2016-2020 we have been developing these methods for non-polar materials, and the extension to polar materials is a next step. The PhD student will be developing these methods, and the focus will be on quality and world-leadership. It is planned that PhD will result in 3-4 high-quality articles in journals such as Phys. Rev. B or New. J. Phys., as well as one paper describing the developed program in Comp. Phys. Comm.
For more information, please contact the theme supervisor A. Alkauskas.