Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach

doi:10.1016/j.commatsci.2018.01.003

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	Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach
	Li, Wanxue 1; Xin, Xiaojun 1; Wang, Hongyan 2; Guo, Chunsheng 1; Jiang, Hong 3; Zhao, Yong 1
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-04-15
卷号	146 页码:84-89
关键词	Dft Plus u Hybrid Functionals Light-element Magnets
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.01.003
英文摘要	It is well known that for light-element magnetic materials density functional theory (DFT) in the local density approximation or generalized gradient approximation (LDA or GGA) underestimates the electron localization effects and tends to give misleading results. Hybrid functionals such as Heyd-Scuseria-Ernzerhof (HSE) perform much better while being computationally expensive, especially for extended systems. In order to go beyond semi-local DFT without needing to calculate the expensive Fock exchange, here we explore the performance of the more efficient GGA plus the Hubbard U correction (GGA+U) approach to light-element magnetic materials by considering fluorinated boron nitride (F-BN) sheets and nanotubes as model systems. By applying the Hubbard U correction to the N-2p orbitals with the value of U determined by fitting the HSE results in a particular F-BN sheet, it is found that the GGA+ U approach shows a great improvement to GGA in describing the magnetic properties of F-BN systems with an accuracy close to that of the HSE hybrid functional approach. It indicates the possibility of using the ad hoc correction approach as an efficient alternative to study light-element magnetic materials, especially for large systems where calculations based on hybrid functionals become cost-demanding. (C) 2018 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000427521800011
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/45791]
专题	中国科学院化学研究所
通讯作者	Guo, Chunsheng; Jiang, Hong
作者单位	1.Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Superconduct & New Energy R&D Ctr, Minist Educ, Mail Stop 165, Chengdu 610031, Sichuan, Peoples R China 2.Southwest Jiaotong Univ, Sch Phys Sci & Technol, Chengdu 610031, Sichuan, Peoples R China 3.Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Li, Wanxue,Xin, Xiaojun,Wang, Hongyan,et al. Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,146:84-89.
APA	Li, Wanxue,Xin, Xiaojun,Wang, Hongyan,Guo, Chunsheng,Jiang, Hong,&Zhao, Yong.(2018).Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach.COMPUTATIONAL MATERIALS SCIENCE,146,84-89.
MLA	Li, Wanxue,et al."Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach".COMPUTATIONAL MATERIALS SCIENCE 146(2018):84-89.