期刊
PHYSICAL REVIEW B
卷 83, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.205104
关键词
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资金
- Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the US Department of Energy [DE-AC02-05CH11231]
- Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]
- NERSC
- Office of Science of the US Department of Energy [DE-AC03-76SF00098]
- Korea government MEST [2009-0068720]
- National Research Foundation of Korea [2009-0068720] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Using a combination of density functional theory (DFT) calculations and experiments, we determine the structural and electronic properties of cerium orthophosphate (CePO4), a promising proton-conducting electrolyte for fuel cell applications. To better account for strongly-localized Ce 4f electrons, we use a DFT + U approach, where the exchange-correlation functional is augmented with an adjustable effective Hubbard-like parameter U. We find that the calculated structural properties are in good agreement with x-ray diffraction measurements, largely independent of the value of U used. However, the electronic structure is much more sensitive to U, and values of U = 2.5-3 eV for Ce 4f states provide excellent agreement between the calculated density of states and measured photoemission spectra near the valence-band edge, validating the efficacy of a DFT + U-based approach for this system. With a judicious choice of U determined from photoemission experiments, this work provides a natural starting point for future studies of charge transport and charged defect formation and migration in this important class of compounds.
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