X-ray magnetic circular dichroism study of the induced spin polarization of Cu in Co/Cu and Fe/Cu multilayers

We present an x-ray magnetic circular dichroism (XMCD) study of Co/Cu and Fe/Cu multilayers, finding that the Cu atoms in these structures exhibit an induced magnetic moment in the d shell. The average Cu spin moment is shown to fall-off inversely with the thickness of the Cu layer. Further, for comparable Cu layer thicknesses, the Cu moments in Fe/Cu and Co/Cu multilayers are found to be nearly equal, despite the fact that the Cu layers in the Co/Cu multilayers are shown to be fee while those in the Fe/Cu structures are bcc. These observations suggest that the induced moment is primarily situated at the Co/Cu and Fe/Cu interfaces and is resultant from short range chemical hybridization between the ferromagnetic and Cu atoms. Results from a local spin density functional theory are presented and found to be in excellent agreement with experimental observations. These results indicate that the Cu d electrons play a central role in mediating the exchange coupling between successive ferromagnetic layers.     

Magnetic and electronic properties of Fe/Cu multilayered nanowires: A first-principles investigation

By using the first-principles calculations, we have systematically investigated the equilibrium structure, magnetic and electronic properties of one-dimensional Fe/Cu multilayered nanowires. We find that the stability of the Fe/Cu multilayered nanowires decreases with increasing concentration of nonmagnetic Cu layers, suggesting that rich Fe nanowires are more stable. Analysis of the average magnetic moment (μ_av) per Fe atom in the Fe/Cu multilayered nanowire suggests that there is a slight increase in μ_av with the increase in the number of nonmagnetic Cu layers, which was attributed to the increased Fe–Cu distance with increase in the Cu layers at interfacial layers. Furthermore, analysis of the band structures of these nanowires suggests strong dependence of conductance on the nonmagnetic Cu spacer layer thickness and a half-metallic character is observed for moderate Cu atoms substitutions, opening up the possibility for their application in magnetoelectronics or spintronics.     

Structural,electronic and magnetic properties of Fe(1−x)Cox alloy nanowires encapsulated inside (10,0) boron nitride nanotube

The structural, electronic and magnetic properties of Fe–Co alloy nanowires encapsulated inside zigzag (10,0) boron nitride nanotube (BNNT) are investigated by ab initio calculations. Similar to pristine nanotube, the opposite directional relaxations for the N atoms (move outwards) and B atoms (move inwards) from their initial positions are observed for outside BNNT although with the Fe–Co alloy nanowires inside, but the outward relaxations of the N atoms bonding to the Fe or Co atoms are smaller due to their attractions. The combining processes of Fe–Co/BNNT composites are endothermic when Co concentration x≤0.6 and exothermic x>0.6, and the most stable Fe–Co/BNNT composite is at Co concentration x=0.8. So the semiconducting (10,0) BNNT can be used to shield the Co-rich Fe–Co nanowires. The charges are transferred from Fe–Co nanowires to BNNT and the formed Co–N bonds have covalent bond as well as slight ionic bond characters. Although (10,0) BNNT is nonmagnetic and a decrease in the magnetic moment is found after Fe–Co nanowires are encapsulated inside (10,0) BNNT, the Fe–Co/BNNT composites still have large magnetic moment, reflecting they can be utilized in magnetic storage and ultra high-density magnetic recording devices.     

The magnetic behavior of Co atoms on the surface and in the interior of the noble metals Au,Ag and Cu

The magnetism of Co atoms in the interior and on the surface of the noble metals has been studied by means of the anomalous Hall effect. On the surface of all three noble metals Co possesses a magnetic moment even at lowest studied coverages of 0.02 atomic layers. Ferromagnetic ordering appears at Co thicknesses of about one atomic layer. Co as a bulk impurity is non-magnetic in Cu whereas it is magnetic in Ag.     

3d过渡金属Co掺杂核壳结构硅纳米线的第一性原理研究

基于密度泛函理论的第一性原理计算,研究了横截面为五边形和六边形的核壳结构硅纳米线的过渡金属Co原子替代掺杂.通过比较形成能发现,核心位置掺杂、壳层单链掺杂以及外壳层全替代掺杂的硅纳米线都具有稳定性,其中核心位置掺杂结构的稳定性最高.掺杂体系均呈现金属性,随着掺杂浓度的增加,电导通道数增加.Co原子掺杂的硅纳米线呈现铁磁性,具有磁矩.Bader电荷分析表明,电荷从Si原子转移至过渡金属Co原子.与自由态时过渡金属Co原子的磁矩相比,体系中Co原子的磁矩有所降低,这主要是由Co原子4s轨道向3d/4p轨道的电荷转移以及4s,3d,4p的上自旋电子转移至下自旋导致的.     

First principles studies of Fe/Co superlattices and multilayers with bcc (0 0 1) and (1 1 0) orientations

The layer resolved magnetic moments and magnetic anisotropy energy of Fe/Co superlattices and multilayers with bcc (0 0 1) and (1 1 0) orientations obtained from first principles simulations are reported here. The magnetic moment of Fe atoms are found to depend on the geometry, coordination number and proximity to Co atoms, whereas that of Co remains almost constant in the superlattices and multilayers. Mixing of atoms at the interface resulted in enhanced Fe magnetic moment while that of Co is unaffected. The magnetic anisotropy energy in superlattices and multilayers are found to be larger than the corresponding values of bulk counterparts. Calculated easy axis of magnetization is in the plane for all superlattice compositions considered in the study, while that in multilayers, changes with crystalline orientation and thickness of Co layers.     

Structure and magnetic properties of Fe4/Cun (n=2,4) superlattices from first-principles study

The structures and magnetic properties of Fe4/Cun (n=2, 4) superlattices have been investigated by the first-principles pseudopotential plane-wave method based on spin density approximation. Compared with the ideal fcc-Cu bulk structure, for the optimized Fe4/Cu2 model, obvious contraction of interlayer distances occurs on the interior Fe layers, whereas the interlayer distances of Fe layers in Fe4/Cu4 are expanded. The anti-parallel alignment magnetic moment and negative polarization of the interior Fe layer have been found in the Fe4/Cu2 model. This can be explained in terms of the magnetic-volume effect, and the moment of anti-parallel alignment attributes to the contracted interlayer distances between the interior Fe layers. The MR ratio has also been evaluated by means of the two-current model. The MR ratio of the Fe4/Cu2 model (4.89%) is much small than that of the Fe4/Cu4 one (23.65%).     

Coverage dependent magnetic properties of Co chain-coated carbon nanotube

Magnetic properties of Co chain-coated carbon nanotube (CNT) were investigated using a first-principles calculation. Binding energy between Co chain and CNT increased with the coverage ratio, and the adsorption of Co chains on CNT enhanced the conductance channel. Total magnetic moment of Co chains coated on CNT increased with the coverage ratio, while the magnetic moment per Co atom decreased due to spin flip of majority spin states in Co atoms. Spin polarization at the Fermi level of the Co chains was calculated to converge to that of bulk fcc Co.     

Current-driven magnetization reversal and spin-wave excitations in Co /Cu /Co pillars

Using thin film pillars approximately 100 nm in diameter, containing two Co layers of different thicknesses separated by a Cu spacer, we examine the process by which the scattering from the ferromagnetic layers of spin-polarized currents flowing perpendicular to the layers causes controlled reversal of the moment direction in the thin Co layer. The well-defined geometry permits a quantitative analysis of this spin-transfer effect, allowing tests of competing theories for the mechanism and also new insight concerning magnetic damping. When large magnetic fields are applied, the spin-polarized current no longer fully reverses the magnetic moment, but instead stimulates spin-wave excitations.     

Magnetic layer thickness dependence of magnetization reversal in electrodeposited CoNi/Cu multilayer nanowires

The magnetization reversal of electrodeposited CoNi/Cu multilayer nanowires patterned in an array using a hole template has been investigated. The reversal mode is found to depend on the CoNi layer thickness t(CoNi); with increasing t(CoNi) a transition occurs from coherent rotation to a combination of coherent and incoherent rotation at around t(CoNi)=51 nm. The reversal mode has been identified using the magnetic hysteresis loops measured at room temperature for CoNi/Cu nanowires placed at various angles between the directions of the nanowire axis and external fields using a vibrating sample magnetometer. The nanowire samples have a diameter of ∼250 nm and constant Cu layer thickness of 4.2 nm with various t(CoNi) ranging from 6.8 nm to 7.5 μm. With increasing t(CoNi), the magnetic easy axis moves from the direction perpendicular to nanowires to that parallel to the nanowires at around t(CoNi)=51 nm, indicating a change in the magnetization reversal mode. The reversal mode for the nanowires with thin disk-shaped CoNi layers (t(CoNi)=6.8, 12 and 17 nm) is of a coherent rotation type, while that for long rod-shaped CoNi layers (t(CoNi)=150 nm, 1.0, 2.5 and 7.5 μm) can be consistently explained by a combination of coherent rotation and a curling mode. The effects of dipole–dipole interactions between nanowires and between adjacent magnetic layers in each nanowire on the reversal process have been discussed.     

XMCD studies of magnetic polarization at Mo atoms in CoMo alloy and magnetically coupled Co/Mo multilayers

Magnetic polarization of Mo atoms in Co₉₆Mo₄ alloy film and Co/Mo multilayered structures has been studied by X‐ray magnetic circular dichroism. Samples with Mo spacers of two different thicknesses (0.9 nm and 1.8 nm) were investigated. Mo atoms receive a magnetic moment of ?0.21μ_B in the alloy. In the multilayer with the thinner Mo spacer (d_Mo = 0.9 nm) the magnetic moment is much smaller (?0.03μ_B). In both cases the measured induced moment at the Mo site is oriented antiparallel to the moment at the Co atoms. The presence of the induced moment in the Mo spacer coincides with antiferromagnetic coupling between the Co component slabs. In contrast, neither measurable induced moment at the Mo site nor interlayer coupling between the Co layers has been found for the multilayer with the thicker Mo spacer. Possible mechanisms of the coupling associated with the induced moment are discussed in detail.     

面心立方单晶镍纳米线稳定性及磁性的第一性原理计算

本文采用第一性原理方法,研究了轴向为低指数晶向的面心立方(fcc)单晶镍纳米线的稳定性和磁性.计算表明,[110] 是fcc镍纳米线最容易出现的取向,[111] 取向次之,而 [001] 取向则很难出现,这一结果与实验事实符合.镍纳米线按照原子位置和磁性强弱的不同,可以分成简单的芯-壳结构,在纳米线芯部,原子的磁矩大小与块体基本一致.在纳米线表面,镍原子的磁矩比芯部原子有所增加.表面原子磁矩与轴向的取向相关,[110] 为轴向的纳米线表面原子磁矩最低,而[001] 为轴向的纳米线表面原子磁矩最高. 关键词： 镍 纳米线 第一性原理 原子磁矩     

多壳层铜纳米线结构和电子特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,系统地研究了多壳层Cu纳米线的稳定结构和电子特性.得到不同线径多壳层Cu纳米线的平衡态晶格常数相差不大,都表现出金属特性,且其单原子平均结合能和量子电导随着纳米线直径的增加而增加.纳米线中内壳层Cu原子表现出体相结构Cu原子相似的电子特性,而表面壳层由于配位数的减少,其3d态能量范围变窄且整体向费米能级发生移动.电荷密度分析表明,相对于体相Cu晶体中原子间的相互作用,纳米线表面壳层Cu原子与其最近邻原子间的相互作用明显增强.     

Spin asymmetry and s-electron itinerancy in Co/X (X=Co,Cu, V and Ta) multilayers: their dependence on the electronegativity of non-magnetic layers

The electronic structure and magnetic properties of the Co at the Co/X (X=Co, Cu, V and Ta) interfaces have been studied by first-principle discrete variational method. We have found that the spin asymmetry and the s-electron itinerancy of the Co interface layer in the Co/X systems are strongly dependent on the electronegativity of the non-magnetic layers. A large difference in the electronegativity between the non-magnetic and Co layers is unfavorable both for s-electron itinerancy and for the spin exchange split of DOS at the Fermi level. Further study on charge density has revealed that a bond is formed across the Co/V and Co/Ta interfaces.     

Effect of Oxygen on the Quantum,Magnetic, and Thermodynamic Properties of Co Nanowires on the Reconstructed Anisotropic (1 × 2)/Au(110) and (1 × 2)/Pt(110) Surfaces: Ab Initio Approach

Ab initio theoretical study of the quantum magnetic properties of Co nanowires on the pure and oxygen-reconstructed (1 × 2)/Au(110) and (1 × 2)/Pt(110) surfaces is performed. Their structures and electronic configurations are calculated using the electron density functional theory. High values of magnetic moment and magnetic anisotropy energies of Co atoms are found on both pure and oxygen-reconstructed (1 × 2)/Au(110) and (1 × 2)/Pt(110) surfaces. The adsorption of oxygen atoms on the (1 × 2)/Au(110) substrate is shown to affect the structural arrangement of Co nanowire atoms on this substrate and to increase the magnetic anisotropy energy (by 1.91 meV per nanowire atom). The adsorption of oxygen on the Pt(110) substrate substantially decreases the magnetic anisotropy energy of the Co nanowire on it (by 5.98 meV per atom). The origin of these changes is revealed by analyzing the local densities of states of the d electrons of nanowire atoms. The temperature ranges of the states with the lowest free surface energy are determined using the atomistic thermodynamics methods. These data and the available experimental data are used to predict the possibility of observing the structures under study in experiments.     

Cr掺杂ZnO纳米线电子性质和磁性质

本文采用第一性原理密度泛函理论系统的研究了Cr原子单掺杂和双掺杂两种尺寸ZnO纳米线的电子性质和磁性质.所有掺杂纳米线的形成能都比纯纳米线的形成能低,表明掺杂增强了纳米线的稳定性.研究发现Cr原子趋于替代纳米线表面的Zn原子.所有掺杂纳米线都显示了金属性.纳米线的总磁矩主要来源于Cr原子3d轨道的贡献.由于杂化,相邻的O原子和Zn原子也产生了少量自旋.在超原胞内,Cr和O原子磁矩反平行排列,表明它们之间是反铁磁耦合.表面双掺杂纳米线铁磁态能量比反铁磁态能量低149 meV,表明Cr掺杂ZnO纳米线可能获得室温铁磁性.     

Absolute magnetometry on ultrathin 3d-metal films by UHV-SQUID

Recently a combination of SQUID magnetometry with an UHV chamber and cooling capabilities was developed. This allows us to measure the remanent magnetization in statu nascendi with submonolayer sensitivity. Co and Ni films 2–20 monolayers (ML) thick were grown on Cu(0 0 1) and measured at temperatures between 40 and 300 K. We deduced separately surface and interface magnetic moment contributions by analyzing thickness-dependent moments of Co/Cu(0 0 1) and Cu/Co/Cu(0 0 1). The surface atoms are shown to carry a 32(5)% enhanced moment, while the interface moment is reduced by 17%. For the case of Ni thin films, the magnetization is almost bulk-like. Cu capping reduces the magnetization by 22% at 4 ML film thickness.     

First principles study on the electronic structure and effect of vanadium doping of BN nanowires

The electronic structure and effect of vanadium doping of BN nanowires are studied by first principles calculations. For the pure nanowires, it can be found that B atoms move inwards whereas N atoms move outwards, and BN nanowires have a constant band gap about 4.08 eV with larger diameter. The above-mentioned features are in agreement with those of BN nanotubes. We also find that the pure nanowires become more and more stable with increasing diameter. For V-doped BN nanowires, the V atoms move outwards, and the total energies of pair V-doped BN nanowires indicate that the ferromagnetic ground state, and the electronic structures show half-metallicity. The majority of total spin magnetic moments originate from V atoms, and B atoms which near dopant have a little contribution, while N atoms provide a little reverse magnetic moment. This study may be useful in spintronics and nanomagnets.     

Magnetic properties of Co–Cu nanowire arrays fabricated in different conditions by SC electrodeposition

Magnetic Co–Cu alloy nanowires with low Cu content were prepared by SC electrodeposition in pores of anodic aluminum oxide templates. The as-deposited Co–Cu nanowires, with a diameter of 15 nm, show distinctive magnetic anisotropy as an applied magnetic field parallel to the axis of nanowires. With increase in the molar ratio of Co and Cu, the coercivity along nanowire axis increases and reaches a maximum value of 1977.5 Oe at the Co/Cu molar ratio of 60:1, but the maximum value of coercivity increases to 1743.6 Oe with the decrease of frequency to 2 Hz.     

Mn掺杂ZnO纳米线磁性质的第一性原理研究

本文采用第一性原理方法系统研究了Mn原子单掺杂和双掺杂ZnO纳米线的稳定性和磁性质.所有掺杂纳米线的束缚能都为负值,表明掺杂增强了纳米线的稳定性.表面掺杂纳米线显示了直接带隙半导体特性,而中间掺杂纳米线显示了间接带隙半导体特性.纳米线的总磁矩主要来源于Mn原子3d轨道的贡献.由于杂化,相邻的O原子和Zn原子也产生了少量自旋.在超原胞内,Mn原子和O原子磁矩平行排列,表明它们之间是铁磁耦合.