Structural and electronic properties of lutecia from first principles.

@article{Ning2009StructuralAE,
  title={Structural and electronic properties of lutecia from first principles.},
  author={Lixin Ning and Yongfan Zhang and Zhifeng Cui},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2009},
  volume={21 45},
  pages={
          455601
        }
}
The structural and electronic properties of lutecia (C-type Lu(2)O(3)) have been investigated using the projected augmented wave (PAW) method based on the periodic density functional theory (DFT). Two models for the localized Lu 4f electrons have been employed, in which the f electrons are treated as a part of the inner core and as valence electrons, respectively. With the former model, the Perdew-Burke-Ernzerhof (PBE) calculations yield a crystal structure in good agreement with experiments… CONTINUE READING

From This Paper

Topics from this paper.