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First Principles Study on FeAs Single Layers
Jun Dai,Zhen-yu Li,Jin-long Yang *
Author NameAffiliationE-mail
Jun Dai Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology ofChina, Hefei 230026, China  
Zhen-yu Li Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology ofChina, Hefei 230026, China  
Jin-long Yang * Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology ofChina, Hefei 230026, China jlyang@ustc.edu.cn 
Abstract:
FeAs- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on firstprinciples calculations using generalized gradient approximation (GGA) and GGA+U. The calculated single-layer geometric and electronic structures are inconsistent with that of bulk materials. The bulk collinear antiferromagnetic ground state failed to be obtained in the FeAs- single layer. The monotonous behavior of the Fe-As distance in z direction upon electron or hole doping is also in contrast with bulk materials. The results indicate that, in LaFeAsO and BaFe2As2, interactions between FeAs layer and other layers beyond simple charge doping are important, and a single FeAs layer may not represent a good model for Fe based superconducting materials.
Key words:  Superconductivity, FeAs layer, Magnetism, Density functional theory
FundProject:
First Principles Study on FeAs Single Layers
戴军,李震宇,杨金龙 *
摘要:
在广义梯度近似(GGA)和GGA+U的框架下,用第一性原理方法研究了用FeAs单层的简单模型来研究LaFeAsO和BaFe2As2的合理性. 对未掺杂的FeAs单层,优化的几何结构及其对应的电子结构与本体的性质差异较大,并且在单层中没有发现体相中的共线反铁磁基态. 另外,在单层中,As与Fe层之间在z方向的间距随电子和空穴掺杂浓度的变化也与实验结果不符,这些结果表明,在LaFeAsO和BaFe2As2中,FeAs层与其他层之间的相互作用是不可忽略的,用简单的FeAs单层来处理Fe基超导体需要考虑更多的修正
关键词:  超导,FeAs单层,磁性,密度泛函理论
DOI:10.1088/1674-0068/22/02/139-142
分类号: