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	First-principles study of pressure effects on CaFe2As2 and BaFe2As2
	Wang, Yanli ; Ding, Yi ; Ni, Jun
	2010-10-12 ; 2010-10-12
关键词	Pressure effect Phase transition First principles AUGMENTED-WAVE METHOD SPIN-DENSITY-WAVE SUPERCONDUCTIVITY Physics, Condensed Matter
中文摘要	We have performed first-principles calculations to investigate the pressure effects on CaFe2As2 and BaFe2As2. Our calculations show that in CaFe2As2, the orthorhombic structure transforms to a collapsed tetragonal structure at 0.4 GPa with a volume collapse of 9.5%, which is in agreement with experiments. Together with the structural phase transition, CaFe2As2 undergoes a magnetic transition from the stripe antiferromagnetic ordering to the nonmagnetic state. For BaFe2As2, we predict that the orthorhombic structure transforms to the tetragonal structure at 9.4 GPa. Unlike CaFe2As2, the magnetic moments of Fe ions in BaFe2As2 are not zero and the stripe antiferromagnetic ordering transforms to the checkerboard antiferromagnetic ordering together with the structural phase transition. The stability of the orthorhombic structure up to 9.4 GPa suggests that superconductivity and magnetism coexist in BaFe2As2. (C) 2009 Elsevier Ltd. All rights reserved.
语种	英语 ; 英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD ; OXFORD ; THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81494]
专题	清华大学
推荐引用方式 GB/T 7714	Wang, Yanli,Ding, Yi,Ni, Jun. First-principles study of pressure effects on CaFe2As2 and BaFe2As2[J],2010, 2010.
APA	Wang, Yanli,Ding, Yi,&Ni, Jun.(2010).First-principles study of pressure effects on CaFe2As2 and BaFe2As2..
MLA	Wang, Yanli,et al."First-principles study of pressure effects on CaFe2As2 and BaFe2As2".(2010).

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