Browsing Physics and Astronomy Electronic Theses and Dissertations (UMKC) by Title "Enabling Electronic Structure Calculations of High Z Element Containing Materials Using Dirac Relativistic DFT Methods"
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Enabling Electronic Structure Calculations of High Z Element Containing Materials Using Dirac Relativistic DFT Methods
(2020)Novel properties may be induced in a host material by doping it with high Z elements to alter its underlying electronic states. Presently, no method exists that can accurately capture both large system sizes and the intricate ...