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

IMR OpenIR

	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
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	31 期号:2
摘要	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.
部门归属	[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
关键词	Wave Basis-set Mno
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72582
专题	中国科学院金属研究所
推荐引用方式 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).