Structure and Electronic Properties of Cerium Orthophosphate [electronic resource] : Theory and Experiment
- Published
- Berkeley, Calif. : Lawrence Berkeley National Laboratory, 2010.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy. - Additional Creators
- Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
Access Online
- Restrictions on Access
- Free-to-read Unrestricted online access
- Summary
- Structural and electronic properties of cerium orthophosphate (CePO₄) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.
- Report Numbers
- E 1.99:lbnl-3764e
lbnl-3764e - Other Subject(s)
- Note
- Published through SciTech Connect.
07/27/2010.
"lbnl-3764e"
Physical Review B ISSN 1098-0121 FT
Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard.
Materials Sciences Division - Funding Information
- DE-AC02-05CH11231
View MARC record | catkey: 14070049