Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature

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	Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature
	Zhang, Xiang-bo ; Fu, Gang ; Wan, Hui-lin ; Fu G(傅钢) ; Wan HL(万惠霖)
刊名	http://dx.doi.org/10.1063/1674-0068/27/03/274-278
	2014
关键词	ELECTRONIC-STRUCTURE METAL TRANSITION SPECTROSCOPY
英文摘要	National Natural Science Foundation of China [21033006, 21133004, 21373167]; Ministry of Science and Technology [2010CB732303]; The electronic structure of the perovskite LaCoO3 at room temperature structure (293 K) was calculated by using PBE, PBE+U and HSE. Different spin configurations have been considered. Our calculations showed that the choice of the Hubbard U parameter in DFT+U and mixing factor a in HSE significantly influenced the band gap as well as relative energies. For the spin exited states, the optimal value for U and alpha were 3.0 eV and 0.05, respectively. Our calculation also emphasized that when U >= 5.0 eV, PBE+U would lead to unreasonable electronic structure and energy order.
语种	英语
出版者	CHINESE PHYSICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89277]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhang, Xiang-bo,Fu, Gang,Wan, Hui-lin,et al. Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature[J]. http://dx.doi.org/10.1063/1674-0068/27/03/274-278,2014.
APA	Zhang, Xiang-bo,Fu, Gang,Wan, Hui-lin,傅钢,&万惠霖.(2014).Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature.http://dx.doi.org/10.1063/1674-0068/27/03/274-278.
MLA	Zhang, Xiang-bo,et al."Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature".http://dx.doi.org/10.1063/1674-0068/27/03/274-278 (2014).