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arXiv 1003.2254cond-mat.mes-hall
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线性和锯齿形4{ \it d}和5{ \it d}过渡金属纳米线的磁矩和磁各向异性:第一性原理计算

Magnetic moment and magnetic anisotropy of linear and zigzag 4{\it d} and 5{\it d} transition metal nanowires: First-principles calculations

J. C. Tung, G. Y. Guo

摘要:

用精确的等离子体波方法(PAW)对四种$d$和五种$d$过渡金属(TM)在GGA中的线性和锯齿形原子链的物理性质进行了广泛的{ \it ab initio}研究。所有的TM线性链被发现是不稳定的对相应的锯齿形结构。除Nb、Ag和La外,所有TM链都具有稳定(或亚稳定)的磁性状态,无论是线性结构还是锯齿形结构,或者两者兼而有之。磁状态也出现在充分伸展的Nb和La线性链和在很大程度上压缩的Y和La链。Mo、Tc、Ru、Rh、W、Re链中的自旋磁矩可能很大($\geq$ 1.0 $μ_B$ /原子)。从线性链到锯齿形链的结构转变可以抑制线性链中已经存在的磁性,在锯齿形结构中诱导磁性,并且还引起磁性状态的改变(铁磁性到反铁磁性或反之亦然)。包括自旋轨道耦合的计算表明,Zr,Tc,Ru,Rh,Pd,Hf,Ta,W,Re,Os,Ir和Pt链的轨道矩可能相当大($\geq$ 0.1 $μ_B$ /atom).重要的是,大的磁各向异性能($\geq$ 1.0 meV/atom)被发现在大多数的磁性TM链,这表明这些纳米线可能有迷人的应用在高密度磁存储器和硬盘。特别是,巨大的磁各向异性能($\geq$ 10.0 meV/atom)可以出现在Ru,Re,Rh和Ir链。此外,在几个细长的线性链的磁各向异性能量可以高达40.0毫电子伏/原子。当Ru,Ir,Ta,Zr,La和Zr,Ru,La,Ta,Ir直链被拉长时,会发生自旋重取向转变。值得注意的是,所有5 $d$以及Tc和Pd链都显示出巨大的磁各向异性(即,不可能将磁化旋转到某些方向)。最后,计算了纳米线的电子能带结构和态密度,以了解大的磁各向异性和轨道磁矩的电子来源,并估算了传导电子的自旋极化。

英文摘要:

An extensive {\it ab initio} study of the physical properties of both linear and zigzag atomic chains of all 4$d$ and 5$d$ transition metals (TM) within the GGA by using the accurate PAW method, has been carried out. All the TM linear chains are found to be unstable against the corresponding zigzag structures. All the TM chains, except Nb, Ag and La, have a stable (or metastable) magnetic state in either the linear or zigzag or both structures. Magnetic states appear also in the sufficiently stretched Nb and La linear chains and in the largely compressed Y and La chains. The spin magnetic moments in the Mo, Tc, Ru, Rh, W, Re chains could be large ($\geq$1.0 $μ_B$/atom). Structural transformation from the linear to zigzag chains could suppress the magnetism already in the linear chain, induce the magnetism in the zigzag structure, and also cause a change of the magnetic state (ferromagnetic to antiferroamgetic or vice verse). The calculations including the spin-orbit coupling reveal that the orbital moments in the Zr, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt chains could be rather large ($\geq$0.1 $μ_B$/atom). Importantly, large magnetic anisotropy energy ($\geq$1.0 meV/atom) is found in most of the magnetic TM chains, suggesting that these nanowires could have fascinating applications in ultrahigh density magnetic memories and hard disks. In particular, giant magnetic anisotropy energy ($\geq$10.0 meV/atom) could appear in the Ru, Re, Rh, and Ir chains. Furthermore, the magnetic anisotropy energy in several elongated linear chains could be as large as 40.0 meV/atom. A spin-reorientation transition occurs in the Ru, Ir, Ta, Zr, La and Zr, Ru, La, Ta and Ir linear chains when they are elongated. Remarkably, all the 5$d$ as well as Tc and Pd chains show the colossal magnetic anisotropy (i.e., it is impossible to rotate magnetization into certain directions). Finally, the electronic band structure and density of states of the nanowires have also been calculated in order to understand the electronic origin of the large magnetic anisotropy and orbital magnetic moment as well as to estimate the conduction electron spin polarization.

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