Materials Engineering Using Density Functional Theory

Abstract: This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. The intricatebulk crystal structure of γ-alumina has been investigated.An improved embedded cluster method is developed and applied tostudy the geometric and electronic structures and opticalabsorption energies of neutral and positively charged oxygenvacancies in α-quartz. Ab initio total energycalculations, based on the EMTO theory, have been used todetermine the elastic properties of Al1-xLixrandom alloys in the face-centered cubiccrystallographic phase. The obtained overall good agreementwith experiment demonstrates the applicability of the quantummechanics formulated within the framework of the DensityFunctional Theory for mapping the structural and mechanicalproperties of random alloys against chemical composition.