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 ...