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Full-Text Articles in Physical Sciences and Mathematics
Studying Electron Dynamics For Quantum Materials With Real Space Resolution: A Wannier Orbital Approach To Spectroscopy Using High-Performance Supercomputers, Casey J. Eichstaedt
Studying Electron Dynamics For Quantum Materials With Real Space Resolution: A Wannier Orbital Approach To Spectroscopy Using High-Performance Supercomputers, Casey J. Eichstaedt
Doctoral Dissertations
Quantum materials have a promising future for energy and security applications which will lay the bedrock for material science research for decades to follow. Partic- ularly, ‘one-dimensional’ Mott-insulating cuprates such as SrCuO 2 and (Ca)Sr 2 CuO 3 have been deemed to fall under a ‘fractionalization’ paradigm in which the electrons disintegrate into bosonic collective excitations of their fundamental constituents— spin, charge, and ‘orbital’ degrees of freedom— due to the anisotropic crystalline structure, deeming them outside the band theory of solids. Here, I provide ab initio theory for the ‘one-dimensional’ cuprates SrCuO 2 and (Ca)Sr 2 CuO 3 using no …
Interplay Between Structure And Chemistry Of Materials And Their Physical Properties, Alaska Subedi
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 …