Complex magnetism of iron monolayers on hexagonal transition metal surfaces from first principles

B. Hardrat; A. Al-Zubi; P. Ferriani; S. Bluegel; G. Bihlmayer; S. Heinze

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Complex magnetism of iron monolayers on hexagonal transition metal surfaces from first principles

机译：基于第一原理的六角形过渡金属表面上的铁单层的复磁性

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Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different magnetic phases on hcp (0001) and fcc (111) surfaces of 4d- and 5d-transition metals. Due to the substrates' d-band filling, the nearest-neighbor exchange coupling of Fe changes gradually from antiferromagnetic (AFM) for Fe films on Tc, Re, Ru, and Os to ferromagnetic on Rh, Ir, Pd, and Pt. In combination with the topological frustration on the triangular lattice of these surfaces the AFM coupling results in a 120° Neel structure for Fe on Re and Ru and an unexpected double-row-wise AFM structure on Rh, which is a superposition of left- and right-rotating 90° spin spirals.

机译：使用第一性原理计算，我们证明了Fe单层可以在4d和5d过渡金属的hcp（0001）和fcc（111）表面上呈现非常不同的磁相。由于基材的d波段填充，Fe的最近邻居交换耦合从Tc，Re，Ru和Os上的Fe膜的反铁磁（AFM）逐渐变为Rh，Ir，Pd和Pt上的铁磁。结合这些表面的三角形晶格上的拓扑挫折，AFM耦合导致Re和Ru上的Fe形成120°Neel结构，Rh上产生出乎意料的双向AFM结构，这是左侧和右侧的叠加右旋90°自旋螺旋。

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来源
《Physical review》 |2009年第9期|406-410|共5页
作者
B. Hardrat; A. Al-Zubi; P. Ferriani; S. Bluegel; G. Bihlmayer; S. Heinze;
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作者单位

Institute of Applied Physics, University of Hamburg, Jungiusstrasse 11, 20355 Hamburg, Germany;

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正文语种 eng
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magnetic properties of monolayers and thin films; density functional theory; local density approximation; gradient and other corrections;

机译：单层和薄膜的磁性能密度泛函理论局部密度近似;梯度和其他校正;

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Complex magnetism of iron monolayers on hexagonal transition metal surfaces from first principles

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