Browsing Artículos (Química Física) by Author "Musgrave, Charles B."
First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces [Article]Mukhopadhyay, Atashi B.; Fernández Sanz, Javier; Musgrave, Charles B. (American Physical Society, 2006)
We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and density functional theory based on the generalized gradient approximation. The fully relaxed structures ...