Tight-binding and evolutionary search approach for nanoscale CoRh alloys

The dependence of the structural and magnetic properties of Co–Rh alloys at the nanoscale was investigated by exhaustively searching the minimum energy via a symbiotic algorithm on a Gupta potential for particle sizes of 13, 19, and 23 atoms. An unrestricted spd tight-binding Hamiltonian was then used to model the electronic properties. Our results underscore the importance of determining both the geometrical and the chemical configuration. A central result points toward a surface segregation that qualitatively and quantitatively depends on system size, with size effects dominating the surface segregation for small Co–Rh clusters (Rh atoms preferentially occupy surface sites), whereas surface energy dictates the segregation for large Co–Rh nanoparticles (Co segregates to the surface). This might have important consequences for heterogeneous catalysis, where the catalytic activity strongly depends on surface composition.     

Hydrothermal Syntheses,Crystal Structures and Properties of Two Novel 3‐D Lanthanide(III) Coordination Polymers Constructed with Mixed Heterocyclic Carboxylic Acid

The hydrothermal reactions of Ln₂O₃ (Ln = Nd and Eu) with pyridine‐2,5‐dicarboxylic acid (H₂pydc) resulted in the formation of two isomorphic three‐dimensional (3D) polymeric Ln^III complexes, [Ln(pydc)(nic)·H₂O]_n (Ln = Nd( 1 ) and Eu( 2 )), in which nic (nicotinate; also named as pyridine‐2‐carboxylic acid) might have been formed from the pydc ligands through the C–C bond cleavage and CO₂ molecules releasing. Pydc ligands bridge lanthanide centers to form the three‐dimensional framework featuring hexagonal channels along the axis a which are occupied by bridging nic anions and mono‐coordinated water molecules. From the topological point of view, two three‐dimensional nets are binodal with six‐ and three‐connected nodes, which display a distorted rutile (4.6²)₂(4²·6¹⁰·8³) topology. Magnetic measurements (2‐300 K) reveal that all polymers possess weak antiferromagnetic property. A strong fluorescence emission spectrum of compound 2 was observed.     

Dynamic stability of passive magnetic bearings

The instability of kinematic pairs made with permanent magnets (passive magnetism) significantly restricts their technical use. On the other hand, they show very good tribological properties: null friction and wear. In previous works, it has been verified that by using Mathieu Functions any instability of the levitated member may be removed if one of the two members is subjected to a parametric excitation. In this paper, the problem is discussed directly utilizing the nonlinear equation of motion of the levitated member, and it is confirmed that it may be stable.     

Strain modulations of magnetism in Fe-doped InSe monolayer

First-principles calculations are performed to investigate the electronic and magnetic characteristics of Fe-doped two-dimensional (2D) InSe monolayer by applying biaxial compressive and tensile strains. Our studies show that Fe substituting indium atom can be realized easily under Se-rich experimental environments, and can induce the magnetic semiconducting characteristics. Interestingly, the magnetic moments are insensitive to the strain ~ −6% to 6% range. However, loading larger tensile strain can decrease the magnetic moments sharply. Moreover, the system still retains semiconducting characteristics under compressive strain, while a transition occurs from semiconductor to metal beyond the tensile strain 8%. These results provide the theoretical predications that Fe-doped 2D InSe material may be applied in the spintronic devices.     

Co_2B_n(n=1-8)团簇几何结构的密度泛函理论研究

受到小型环状和管状的双金属掺杂硼团簇的启发,采用密度泛函理论,在B3LYP/6-311+G(d)水平下对Co_2B_n(n=1-8)团簇的几何结构、相关稳定性、电子性质和磁性进行了的研究.研究结果表明:当n≤5时,团簇的最低能量结构为平面结构.当6≤n≤8时,团簇的最低能量结构为立体结构.对团簇的平均原子结合能、二阶差分能量、HOMO-LUMO能隙、垂直电子亲和能、垂直电离能和化学硬度分析结果表明,Co2B_7具有幻数特征.对Co_2B_n(n=1-8)团簇的总磁矩计算表明其和团簇的自旋态有很强的关系,而且团簇的总磁矩主要由钴原子的3d轨道所贡献.     

密度泛函理论研究Nb_2Ge_n(n=1～4)团簇

运用密度泛函方法在(U)B3LYP/Lan L2DZ水平上对Nb_2Ge_n(n=1~4)团簇进行了系统的理论研究,得到Nb_2Ge_n(n=1~4)团簇的最低能结构的几何构型和电子性质.优化结果表明:Nb_2Ge_n(n=1~4)团簇最低能结构的自旋多重度均为单重态.团簇最低能结构的电子态与团簇的大小有关.当n为奇数时,团簇的电子态为~1A~1,n为偶数时电子态为1A.通过对计算平均束缚能和分裂能发现:Nb_2Ge_n(n=1~4)团簇中热力学稳定性最强的是Nb_2Ge_2团簇;最弱的是Nb_2Ge_4团簇.自然电荷分布的结果说明Nb_2Ge_n(n=1~4)团簇中当n=1-2时,电子转移正常,而当n=3-4时出现电荷反转现象.同时还研究了HOMOLUMO能隙、磁性和红外光谱.     

Sc_(13)团簇的稳定性和磁性研究

使用梯度修正的密度泛函理论,对Sc_(13)团簇的稳定性和磁性进行了广泛的研究.与邻近钪团簇,或者与其它13-原子3d过渡金属团簇相比,Sc_(13)团簇的基态结构二十面体具有最高对称性,结构和磁性均表现出高的稳定性.由于二十面体的高对称性,Sc_(13)团簇的对称性分子轨道为晶体场分裂壳层9A_g(1),10T_(1u)(3),8H_g(5),10A_g(1),6T_(2u)(3),11T_(1u)(3),3G_g(4),3G_u(4),and 9H_g(5).20个价电子以类似于凝胶模型的1S~21P~61D~(10)2S~2壳层填充前四组壳层,其余19个价电子依据洪德法则填充后五组壳层,从而产生了19.0μB的磁矩.5个半填充的晶体场分裂壳层与离域价电子填充的1S~21P~61D~(10)2S~2类壳层导致了稳定的高磁矩Sc_(13)团簇.     

Magnetization reversal and spin accumulation in nonmagnetic metals by spin injection from lateral Co/Cu,Co/Al heterojunctions

We have fabricated ferromagnetic/nonmagnetic (FM/NM) metal heterojunctions for the detection of the spin accumulation effect in different nonmagnetic metals. To understand the effect of spin accumulation in more detail, the switching behavior of the ferromagnetic wires was studied by means of magnetoresistance (MR) measurements and Monte Carlo simulations (MC). The polycrystalline heterojunctions were prepared by high-resolution electron beam lithography (HR-EBL) and a special oblique evaporation technique. The ferromagnetic (FM) and the nonmagnetic (NM) metal were evaporated on top of each other in a single-evaporation step to achieve an interface between the two metals of high quality. To verify the quality of the interface, we measured the spin accumulation effect in nonmagnetic copper (Cu) and aluminum (Al) and determined the spin polarization of the current at the interface between the ferromagnetic and nonmagnetic metals.     

Theoretical study of magnetism and electronic structure of Fe3/Crn(1 1 0) superlattices

The electronic structure and magnetism of Fe₃/Cr_n(1 1 0) (n=1, 3, 5) superlattices (SL) with varying layer thickness have been studied using the full-potential linearized augmented plane-wave (FLAPW) method within the first-principle formalism. The results show that the ferromagnetic state is the preferable phase in the ground state. The magnetic moments of the Fe layers are slightly modified by the presence of the Cr layers. The Cr magnetic moments alternate direction from layer to layer, and an antiferromagnetic coupling between Fe and Cr at the interfacial layer is seen. The magnetic moments of the Cr layers are suppressed because there is a strong hybridization between d-states of both Fe and Cr atoms. Only a small moment is found in the Cr layer. The Cr moment alignment is determined by a delicate balance between the different magnetic interaction.     

Study of magnetic properties of La2/3Sr1/3MnO3 nanotubes by Monte Carlo simulation

Magnetic properties of a single nanotube whose walls are constituted by nanograins of La_2/3Sr_1/3MnO₃ are studied by means of Monte Carlo (MC) simulation. The system is considered as composed by ferromagnetic grains which couple via dipolar interaction. The grain size distribution is obtained from experimental measurements and the inter-grain distance distribution is obtained from a study of distance distribution among magnetic particles distributed in the tube walls. We show the magnetization behavior for a tube of 700 nm of diameter and 3.5 μm length. We discuss the simulation for different temperatures and external fields. As a main result, we show that the distribution of inter-granular distances has a unique behavior for tubular structures of similar diameter/length aspect ratio, independent of their sizes. This scaling relation allows us to perform the simulations using a tube of smaller dimensions. We succeed in explaining the magnetization curves, finding that dipolar interaction is necessary to explain the experimental behavior and that the grains behave as having magnetic dead layers.