Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation

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	Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation
	F. F. Wang; P. Y. Wei; X. Y. Ding; X. R. Xing; X. Q. Chen
	2014
Source Publication	Chinese Physics Letters
ISSN	0256-307X
Volume	31 Issue:2
Abstract	By means of hybrid density functional theory, we interpret the stability mechanism of the tetragonal CuO phase, which was synthesized using the pulsed laser deposition. The orbital ordering resulted from the crystal field splitting is found to be favorable for the d(9) electronic configuration of the Cu2+ ion, yielding two possible metastable tetragonal phases (c/a < 1 and c/a > 1) of CuO. A detailed comparison is also performed with the ideal rock- salt compounds CoO and NiO.
description.department	[wang fang-fang ; xing xian-ran] univ sci & technol beijing, dept phys chem, beijing 110083, peoples r china. [wang fang-fang ; wei peng-yue ; chen xing-qiu] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [ding xue-yong] northeastern univ, sch mat & met, shenyang 110004, peoples r china. ; chen, xq (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. ; xingqiu.chen@imr.ac.cn
Keyword	Wave Basis-set Mno
URL	查看原文
Language	英语
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/72582
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	F. F. Wang,P. Y. Wei,X. Y. Ding,et al. Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation[J]. Chinese Physics Letters,2014,31(2).
APA	F. F. Wang,P. Y. Wei,X. Y. Ding,X. R. Xing,&X. Q. Chen.(2014).Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation.Chinese Physics Letters,31(2).
MLA	F. F. Wang,et al."Towards a Mechanism Underlying the Stability of the Tetragonal CuO Phase: Comparison with NiO and CoO by Hybrid Density Functional Calculation".Chinese Physics Letters 31.2(2014).

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