Ground state properties of perovskite and post-perovskite CaRuO3 Ferromagnetism reduction

	Ground state properties of perovskite and post-perovskite CaRuO3 Ferromagnetism reduction
	Guohua Zhong; Yanling Li; Zhuang Liu; Zhi Zeng
刊名	SOLID STATE SCIENCES
	2010
卷号	12 期号:12
英文摘要	Aiming at the disputed ground state properties of perovskite (Pv) CaRuO3 we have investigated the variations of electronic structures and magnetism between Pv and post-perovskite (PPv) phases of CaRuO3 based on the generalized gradient approximation (GGA) plus on-site Coulomb interaction U and spin-orbital coupling (SOC) effect correction namely GGA + U + SOC method Both Pv and PPv phases have Mott-Hubbard insulating characteristics Under Pnma symmetry the 4d electrons have the stronger SOC effect and the weaker electronic correlation Under Cmcm symmetry however the situation is just reversed The G-type antiferromagnetic (AFM) superexchange interaction of Ru-Ru is perfected in Pv phase antiferromagnetically mediated by 0 atoms PPv phase exhibits the AFM ground state along c direction but the FM AFM fluctuation exists in ab plane of PPv phase The strong magnetic anisotropy and big exchange constants are the inexistent evidences of spin-glass behavior in Pv and PPv phases Ru4+ is in low-spin state S similar to 1 Pv PPv phase transition changed the electronic and magnetic structures but the magnetism is not sensitive to pressure in each phase The suppression of ferromagnetism in Pv and PPv phases arises from the AFM interaction induced by the SOC effect and the FM AFM fluctuation respectively
收录类别	SCI
原文出处	http://www.sciencedirect.com/science/article/pii/S1293255810003481
语种	英语
内容类型	期刊论文
源URL	[http://ir.siat.ac.cn:8080/handle/172644/2683]
专题	深圳先进技术研究院_集成所
作者单位	SOLID STATE SCIENCES
推荐引用方式 GB/T 7714	Guohua Zhong,Yanling Li,Zhuang Liu,et al. Ground state properties of perovskite and post-perovskite CaRuO3 Ferromagnetism reduction[J]. SOLID STATE SCIENCES,2010,12(12).
APA	Guohua Zhong,Yanling Li,Zhuang Liu,&Zhi Zeng.(2010).Ground state properties of perovskite and post-perovskite CaRuO3 Ferromagnetism reduction.SOLID STATE SCIENCES,12(12).
MLA	Guohua Zhong,et al."Ground state properties of perovskite and post-perovskite CaRuO3 Ferromagnetism reduction".SOLID STATE SCIENCES 12.12(2010).