First principles based computation of lattice dynamics in substitutionally disordered alloys

Abstract

The computation of phonon spectra in disordered alloys in an accurate and reliable way has been a longstanding problem in the area of condensed matter research Available theoretical tools so far did not have the necessary ingredients to treat the mass the force constant and the environmental disorders on an equal footing In this thesis we have worked on the development of new first principles based formalisms to alleviate these problems Within the framework of first principles electronic st