Physical Sciences and Mathematics Commons^™

Interplay Between Structure And Chemistry Of Materials And Their Physical Properties, Alaska Subedi

Doctoral Dissertations

First principles calculations provide a powerful tool for sorting out the interplay of chemical composition and structure with the physical properties of materials. In this dissertation, I discuss the physical properties and their microscopic basis within this framework for following illustrative examples. (i) The Zintl phase hydrides, where I find H is anionic and the formation of covalent sp2 bonds in the Al/Ga/Al-Si planes, which is a highly unusual bonding configuration for these elements. (ii) PbTe, which shows strong coupling between the longitudinal acoustic and transverse optic modes that may explain its low thermal conductivity. (iii) The double perovskites BiPbZnNbO6 …