Browsing by Subject "density-functional theory"
Now showing items 1-5 of 5
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Corrective First-Principles Approaches for the Theoretical Spectroscopy of Transition-Metal Systems
(Trinity College Dublin. School of Physics. Discipline of Physics, 2018)Density-functional theory within its practical, widespread Kohn-Sham formalism (KS-DFT), is an effective approach for providing the starting point for advanced first-principles spectroscopy simulations of molecules and ... -
Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions
(2009)The relaxation of the interface structure of Fe/MgO 100 magnetic tunnel junctions predicted by density- functional theory depends significantly on the choice of exchange and correlation functional. Bader analysis reveals ... -
GGA+U description of lithium intercalation into anatase TiO2
(2010)We have used density-functional theory [generalized gradient approximation (GGA)] to study lithium intercalation at low concentration into anatase TiO 2. To describe the defect states produced by Li doping a Hubbard " +U ... -
Interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions
(2009)The interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions are investigated by using density-functional theory and nonequilibrium Green?s-function methods. Bader analysis reveals ... -
Polaronic distortion and vacancy-induced magnetism in MgO
(2010)The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin ...