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Full-Text Articles in Condensed Matter Physics
Optical Spectroscopy And The Contruction Of An Optimal Wannier Basis With Application To The Development Of Ab Initio Models, Robert Gerard Van Wesep
Optical Spectroscopy And The Contruction Of An Optimal Wannier Basis With Application To The Development Of Ab Initio Models, Robert Gerard Van Wesep
Doctoral Dissertations
Understanding the role of local orbital degrees of freedom in the behavior of solid state systems has long been understood as a key to unraveling the mysteries presented by complex transition metal compounds. A general approach to the many-body problem is density functional theory (DFT) and its time-dependent extension (TDDFT), which provide a realistic representation of the material-dependent symmetry and chemistry of a compound. Calculation of quantities in (TD)DFT are most often performed using the basis of Bloch states, which is not natural for investigating local degrees of freedom. The Wannier basis provides localized orbitals that retain all of the …
Characterizing Local Order And Physical Properties Of Rare Earth Complex Oxides, Thomas Jacob Shamblin
Characterizing Local Order And Physical Properties Of Rare Earth Complex Oxides, Thomas Jacob Shamblin
Doctoral Dissertations
With more than 500 compositions, materials possessing the pyrochlore structure have a myriad of technological applications and physical phenomena. Three of the most noteworthy properties are the structure’s ability to resist amorphization making it a possible host matrix for spent nuclear fuel, its exotic magnetic properties arising from geometric frustration, and fast ionic conductivity for solid-oxide fuel cell applications. This work focuses on these three aspects of the pyrochlore’s many potential uses. Structural characterization revealed that pyrochlore-type oxides have a tendency to disorder from a high symmetry cubic structure to a lower symmetry orthorhombic arrangement in response to a variety …