A first-principles study on the structural, thermal and electronic properties of cerium oxides by using different functionals
A first-principles study on the structural, thermal and electronic properties of cerium oxides by using different functionals
复制标题
利用不同官能团对氧化铈的结构、热学和电子性质进行第一性原理研究
DOI：
10.1088/2516-1075/aae6f2
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发表时间：
2018-11
期刊：
影响因子：
--
通讯作者：
周苗
中科院分区：
文献类型：
--
作者：
孙璐;肖伟;郝夏敏;梦庆玲;周苗
Cerium oxides, such as CeO2 and Ce2O3, are of great scientific and technological importance for many potential applications. In this work, based on density functional theory (DFT), we performed systematic first-principles calculations to evaluate the performance of different exchange-correlation functionals, including the standard DFT (PBE, PBEsol), Hubbard-corrected DFT (PBE, PBEsol)+U, and HSE06 hybrid functionals, in describing the structural, thermal and electronic properties of cerium oxides. We calculated the equilibrium lattice parameters, thermal formation enthalpies, and electronic structures of CeO2 and Ce2O3, with special attention paid to the gaps, positions and dispersions of O 2p, Ce 4f and Ce 5d bands. Our results suggest that while HSE06 can describe the physical properties of CeO2 with good accuracy with respect to experiment, PBEsol+U with a proper U value gives satisfactory results for Ce2O3. Our findings provide valuable information on using different functionals for describing the f-electron localization in cerium oxides, which may also be useful for further explorations of multi-functional materials and electronic devices based on strongly correlated oxide systems.
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影响因子：
62.1
作者：
Gin-ya Adachi Gy;N. Imanaka
通讯作者：
Gin-ya Adachi Gy;N. Imanaka
影响因子：
8.6
作者：
Skorodumova, NV;Simak, SI;Johansson, B
通讯作者：
Johansson, B
影响因子：
8.6
作者：
E. Wuilloud;B. Delley;W. Schneider;Y. Baer
通讯作者：
E. Wuilloud;B. Delley;W. Schneider;Y. Baer
影响因子：
4.4
作者：
BECKE, AD
通讯作者：
BECKE, AD
影响因子：
3.6
作者：
R. Monte;J. Kašpar
通讯作者：
R. Monte;J. Kašpar