Browsing by Subject "ELECTRONIC-STRUCTURE"
Now showing items 1-3 of 3
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Effect of Hubbard U on the construction of low-energy Hamiltonians for LaMnO(3) via maximally localized Wannier functions
(American Physical Society, 2011)We use maximally localized Wannier functions to construct tight-binding (TB) parametrizations for the e(g) bands of LaMnO(3) based on first-principles electronic structure calculations. We compare two different ways to ... -
Ordering and interactions between Cl adatoms on Cu(111) and their influence on the local electronic properties as measured by STM and STS
(2017)We present a scanning tunneling microscopy/spectroscopy study of compressed Cl adlayers on Cu(111) under ultrahigh-vacuum conditions. We describe a rational scheme to assign Cl adatoms to different surface sites. The ... -
Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
(2011)We present a variational pseudo self-interaction correction density functional approach (VPSIC) to the ab initio theoretical description of correlated solids and molecules. The approach generalizes previous nonvariational ...