Browsing by Subject "density functional theory"

Browsing by Subject "density functional theory"

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  • Bredow, Thomas; Heitjans, Paul; Wilkening, Martin (College Park, ML : American Institute of Physics Inc., 2004)
    The elements of the electric field gradient tensor at Li position in the intercalation compound LixTiS2 (with x=0.25, 0.33, 0.67, and 1.0) were calculated with first-principles methods and periodic supercell models. The ...
  • Räsänen, E.; Könemann, J.; Haug, Rolf J.; Puska, M.J.; Nieminen, R.M. (College Park, MD : American Physical Society, 2004)
    We have studied the single-electron transport spectrum of a quantum dot in GaAs/AlGaAs resonant tunneling device. The measured spectrum has irregularities indicating a broken circular symmetry. We model the system with an ...
  • Werth, Vanessa (Hannover : Institutionelles Repositorium der Leibniz Universität Hannover, 2020)
    Das Ziel dieser Arbeit ist es, eine genaue theoretische Beschreibung der Schichtstruktur von Übergangsmetalldichalkogeniden (MX2), insbesondere von TiX2, zu finden, und ihre Eignung als Interkalationsmaterial in ...