Fragile magnetic ground state and metal-insulator transitions in CaCrO3: The first-principles calculations

doi:10.1063/1.3642987

IMR OpenIR

	Fragile magnetic ground state and metal-insulator transitions in CaCrO3: The first-principles calculations
	Liu, H. M.1; Zhu, C.1; Ma, C. Y.1; Dong, S.2; Liu, J. -M.1,3
通讯作者	Liu, J. -M.(liujm@nju.edu.cn)
	2011-10-01
发表期刊	JOURNAL OF APPLIED PHYSICS
ISSN	0021-8979
卷号	110 期号:7 页码:6
摘要	So far available experimental data on the magnetic ground state and transport behaviors of CaCrO3 are conflicting, suggesting that the electronic structure may be fragile against intrinsic or external perturbations. In this work we perform full-scale first principles calculations on the magnetic ground state and electronic structure of CaCrO3. It is revealed that the electronic structure and spin order are sensitive to the on-site Coulomb interaction and lattice distortion. The magnetic ground state is of the marginal stability, close to the boundary between various antiferromagnetically ordered phases. A crossing over the magnetic boundaries and associated metal-insulator transitions can be allowed by even weak lattice distortion (compressive strain) on the ab plane. The numerical results suggest that the on-site Coulomb interaction and lattice distortion represent two major ingredients of physics to determine the magnetic ground state, thus reasonably interpreting the scattered experimental data on the spin order and transport behaviors for CaCrO3. (C) 2011 American Institute of Physics. [doi:10.1063/1.3642987]
资助者	Natural Science Foundation of China ; National Key Projects for Basic Research of China ; Jiangsu Higher Education Institutions, China
DOI	10.1063/1.3642987
收录类别	SCI
语种	英语
资助项目	Natural Science Foundation of China[10874075] ; Natural Science Foundation of China[51031004] ; Natural Science Foundation of China[11074113] ; National Key Projects for Basic Research of China[2011CB922101] ; National Key Projects for Basic Research of China[2009CB623303] ; Jiangsu Higher Education Institutions, China
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000295883000049
出版者	AMER INST PHYSICS
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/105832
专题	中国科学院金属研究所
通讯作者	Liu, J. -M.
作者单位	1.Nanjing Univ, Solid State Microstruct Lab, Nanjing 210093, Peoples R China 2.Southeast Univ, Dept Phys, Nanjing 211189, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang, Peoples R China
推荐引用方式 GB/T 7714	Liu, H. M.,Zhu, C.,Ma, C. Y.,et al. Fragile magnetic ground state and metal-insulator transitions in CaCrO3: The first-principles calculations[J]. JOURNAL OF APPLIED PHYSICS,2011,110(7):6.
APA	Liu, H. M.,Zhu, C.,Ma, C. Y.,Dong, S.,&Liu, J. -M..(2011).Fragile magnetic ground state and metal-insulator transitions in CaCrO3: The first-principles calculations.JOURNAL OF APPLIED PHYSICS,110(7),6.
MLA	Liu, H. M.,et al."Fragile magnetic ground state and metal-insulator transitions in CaCrO3: The first-principles calculations".JOURNAL OF APPLIED PHYSICS 110.7(2011):6.