A first principle study of bulk and electronic properties of "Ceria" using LDA+U method
Abstract
First-principle electronic structure calculations of ceria (CeO2) have been investigated within the frame work of density functional theory and LDA + U approximation. The lattice constant, bulk modulus and density states show a strong dependence on the effective Hubbard U parameter. The lattice constant calculated at Ueff =5 eV was found equal to the experimentally measured value. Electronic density of states (DOS) are mainly derived from Ce-f and O-p orbitals in the vicinity of Fermi level. Electron DOS calculations show the opening of gap between f orbitals of Ce and p orbitals of O with U parameter. Our results suggest that role of U parameter is crucial for correctly describing the electronic properties of Ceria. The width of Ce (4f) peak gets reduced reflects the signatures of stronger localization.
- Publication:
-
Dae Solid State Physics Symposium 2016
- Pub Date:
- May 2017
- DOI:
- 10.1063/1.4980581
- Bibcode:
- 2017AIPC.1832i0028K