In this paper, we use the local density approximation+Hubbard U method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully optimized atomic structure at different pressures. With structurally consistent U, the fully optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structures of LaCoO3 is also given.
|期刊||Physical Review B - Condensed Matter and Materials Physics|
|出版狀態||已出版 - 3 3月 2009|