二噻吩硼烷异构体分子结构测定的第一性原理研究

本文在第一性原理计算基础上结合非平衡格林函数方法,研究了量子干涉效应对连接镍电极的二噻吩硼烷(dithienoborepin,DTB)分子结自旋输运性质的影响,并通过氨基和硝基钝化实现了对二噻吩硼烷分子异构体(DTB-A和DTB-B)的区分.结果表明,原始的DTB-A和DTB-B分子结在费米能级两侧都有一个自旋向上透射峰和一个自旋向下透射峰,且两个透射峰的能量位置和高度基本相同.因此,原始DTB-A和DTB-B分子结的自旋向上和自旋向下电流曲线基本重合,不能被明显区分.然而,研究发现量子干涉效应能不同程度地增强氨基钝化DTB-A分子结费米能级两侧分子轨道的自旋极化输运能力,并减弱氨基钝化DTB-B分子结费米能级两侧分子轨道的自旋极化输运能力.此外,研究还发现量子干涉效应可以显著提高硝基钝化DTB-B分子结费米能级两侧分子轨道的自旋极化输运能力,同时减弱硝基钝化DTB-A分子结费米能级两侧分子轨道的自旋极化输运能力.由于量子干涉效应对氨基和硝基钝化的DTB异构体分子结自旋输运能力有不同的调制作用,因此可以通过测量氨基和硝基钝化分子结的自旋电流值来区分DTB分子的两种异构体.     

HmTiSin(m=1～2;n=2～8)团簇结构、电子性质和红外光谱的密度泛函理论研究

近些年,由于硅半导体材料在微电子工业中的潜在应用,其理论和实验研究备受人们广泛关注。尤其是过渡金属掺杂的硅团簇材料在物理化学性质方面表现了极好的稳定性。这些主要归因于过渡金属含有未填满的d轨道电子,可以填充硅团簇表面的空轨道,减少团簇表面的悬挂键,进而提高整个掺杂硅团簇的结构稳定性,同时产生各种特殊光学、磁性和超导等性质。采用密度泛函理论DFT-B3LYP方法对H_mTiSi_n(m=1～2; n=2～8)团簇的几何结构和电子性质进行了理论计算,讨论了Ti掺杂硅团簇TiSi_n(n=2～8)及其氢化团簇基态结构的变化规律、解离通道和HOMO-LUMO能隙等特征。结果表明,随着Si原子数目的增加,在TiSi_n(n=2～8)团簇中其掺杂Ti原子依次吸附在团簇的棱、面及结构内部。当在掺杂团簇表面吸附氢原子时,都优于吸附在团簇的硅原子上,而且绝大多数的氢化结构采纳了TiSi_n团簇的骨架构型。解离能和HOMO-LUMO能隙的分析结果表明在团簇表面吸附两个H原子时能够明显提高整个团簇的结构稳定性。二阶能量差分的研究发现TiSi₂和TiSi₆团簇相对其他团簇具有较高的稳定性,同时两个H₁TiSi₇和H₂TiSi₇氢化团簇的稳定性更高。此外,模拟了这些氢化团簇的红外振动特征峰,对主要特征峰进行了归属。这些研究将为过渡金属掺杂硅基团簇材料的实验制备和表征提供重要的理论参考。     

磁性离子Fe和Ni替代YBCO体系的结构特征和载流子局域化

为阐明磁性离子在不同替代位置对YBCO体系超导电性的影响机制，利用正电子湮没及相关实验手段结合数值模拟，系统研究了Fe和Ni掺杂的YBa₂Cu₃O_7-δ体系. 结果表明，Fe和Ni离子在替代过程中均以离子团簇的形式进入晶格. 当离子进入CuO₂面时，由于团簇改变了周围的电子结构，造成电子的局域化，并直接影响了电子对的配对和输运，因而强烈抑制了体系的超导电性.而当掺杂离子进入Cu-O链区时，它们同样通过团簇的形式改变周围 关键词： YBCO超导体 磁性离子替代 正电子湮没 数值模拟     

V,Cr,Mn掺杂MoS2磁性的第一性原理研究

基于第一性原理的自旋极化密度泛函理论分别研究了过渡金属V, Cr, Mn掺杂单层MoS₂的电子结构、 磁性和稳定性. 结果表明: V和Mn单掺杂均能产生一定的磁矩, 而磁矩主要集中在掺杂的过渡金属原子上, Cr单掺杂时体系不显示磁性. 进一步讨论双原子掺杂MoS₂ 体系中掺杂原子之间的磁耦合作用发现, Mn掺杂的体系在室温下显示出稳定的铁磁性, 而V掺杂则表现出非自旋极化基态. 形成能的计算表明Mn掺杂的MoS₂体系相对V和Cr 掺杂结构更稳定. 由于Mn掺杂的MoS₂ 不仅在室温下可以获得比较好的铁磁性而且其稳定性很高, 有望在自旋电子器件方面发挥重要的作用. 关键词： 2')" href="#">单层MoS₂ 掺杂 铁磁态 第一性原理     

钽硅团簇电子输运性质的第一性原理研究

利用基于密度泛函理论和非平衡格林函数的第一性原理方法,对位于两段半无限长铝导线之间的TaSi₃团簇的电子输运性质进行了研究.研究表明：该团簇分子投影自洽哈密顿量的8态和9态决定着系统在小偏压下的输运特性.TaSi₃团簇的平衡态电导对团簇与电极间距离的变化十分敏感,当距离小于0.35 nm时,平衡态电导随之剧烈的振荡;当距离大于0.35 nm后,平衡态电导迅速减小.在-1—1 V偏压下,团簇表现出一定的电压-电流非对称整流特性,在0.3—0.4 V的偏压下,观察到了该团簇的负微分电导特性. 关键词： 铝/钽硅混合团簇/铝分子结 电子输运 密度泛函理论 非平衡格林函数     

过渡金属 X（ X=Cr、Mn、Fe、Tc、Re ）掺杂Janus Ga2SSe 的第一性原理研究

利用密度泛函理论的第一性原理赝势平面波方法，研究过渡金属X(X=Cr、Mn、Fe、Tc、Re)原子掺杂Janus Ga₂SSe的磁性、电子性质及光学性质.研究表明：过渡金属掺杂Janus Ga₂SSe体系在Chalcogen-rich条件下有着比Ga-rich条件下更好的稳定性.其中Mn掺杂体系形成能在两种条件下皆为最低.本征Ga₂SSe是具有2.02 eV带隙的间接带隙半导体，在紫外区域有着很好的光伏吸收能力.与本征Ga₂SSe相比，Cr掺杂体系自旋向上通道出现杂质能级，自旋向上与向下通道不对称，呈磁矩为2.797μ_B铁磁性半金属. Mn掺杂体系在其自旋向上通道产生的杂质能级，呈磁矩为3.645μ_B的磁性P型半导体. Fe掺杂体系自旋向下通道产生的杂质能级，呈磁矩为3.748μ_B磁性P型半导体.在Tc与Re掺杂后，带隙皆由间接变直接带隙，呈无磁性的P型半导体.从光学性质来看，各掺杂体系与未掺杂Ga₂SSe在介电...     

ConAl (n= 1–8)合金团簇结构和磁性质研究

采用密度泛函理论中的广义梯度近似(DFT-GGA)对Co_nAl (n= 1–8)合金团簇进行了系统的几何、 电子结构和磁性质研究. 研究结果表明Al原子倾向于与Co原子形成最大的成键数, 即Al原子均处在团簇原子拥有最大配位数的位置上. Al掺杂后Co_nAl团簇的稳定性减弱, 磁性降低. 磁性降低的幅度与实验上对较大Co_nAl_M团簇的磁性检测结果获得了很好地符合. 在所有Co_nAl团簇的最稳定结构中, 除Co₄Al外, Al与近邻Co原子均呈现反铁磁性耦合. 相对于纯Co团簇,非磁性Al元素的掺入以及Al掺杂后Co原子整体自旋极化的减弱 是导致Co_nAl团簇磁性的降低主要原因. 关键词： nAl合金团簇')" href="#">Co_nAl合金团簇 几何结构 磁性 自旋极化     

扰动对有机磁体器件自旋极化输运特性的影响

基于紧束缚模型和格林函数方法,研究了有机磁体晶格扰动和侧基自旋取向扰动对金属/有机磁体/金属三明治结构有机自旋器件自旋极化输运特性的影响.计算结果表明:晶格扰动的存在降低了器件的起始偏压,减小了导通电流,并使得电流-电压曲线的量子台阶效应不再显著,扰动不太强时电流仍呈现较高的自旋极化率;而侧基自旋取向扰动减小了体系的自旋劈裂,增加了器件的起始偏压,低偏压下随着扰动的增强器件电流及其自旋极化率明显降低.进一步模拟了温度对器件自旋极化输运的影响. 关键词： 有机自旋电子学 有机磁体 自旋极化输运 自旋过滤     

Mg12O12纳米线掺杂3d过渡金属元素的第一性原理计算研究

基于密度泛函第一性原理计算,系统研究了Mg₁₂O₁₂笼状团簇组装一维纳米线及其掺杂3d族元素体系的几何结构与电子结构.结果表明：Mg₁₂O₁₂团簇组装一维纳米线为非磁性半导体,带隙值为3.16 eV;掺杂Sc和V后,体系由半导体转变为金属;掺杂Ti、Cr、Mn、Fe、Co、Ni、Cu后体系仍然保持半导体特性、但带隙值明显减小,而掺杂Zn时带隙值变化不大;掺杂V、Cr、Mn、Fe、Co、Ni、Cu后纳米线具有磁性.     

密度泛函理论计算GenFe(n=1—8)团簇的基态结构及其磁性

基于第一性原理，利用密度泛函理论中的广义梯度近似 (GGA)对Ge_nFe(n=1—8)团簇进行了结构优化、能量及频率的计算，得到了 Ge_nFe(n=1—8)团簇在不同自旋多重度下的平衡构型及其基态结构.结果表明：Ge_nFe混合团簇的平均结合能明显比相应纯锗团簇的平均结合能有所增大，即掺杂Fe原子可以提高锗团簇的稳定性；纯锗团簇的基态除了Ge₂为自旋三重态外其他均为单重态，而混合团簇Ge_nFe(n=1—8)的基态均为自旋三重态；对Ge_nFe(n=1—8)团簇的磁性做了较系统的研究，发现团簇总磁矩随团簇尺寸增大基本稳定在2μ_B (只有Ge₈Fe的总磁矩2.391μ_B较明显地偏离了2μ_B)，另外团簇中Fe原子的磁矩在2.5μ_B左右振荡. 关键词： nFe团簇')" href="#">Ge_nFe团簇 密度泛函理论(DFT) 自旋多重度 磁矩     

Spin filtering in a nonuniform quantum wire with Rashba spin-orbit interaction

We investigate theoretically the spin-polarized electron transport for a wide-narrow-wide (WNW) quantum wire under the modulation of Rashba spin-orbit interaction (SOI). The influence of both the structure of the quantum wire and the interference between different pairs of subbands on the spin-polarized electron transport is taken into account simultaneously via the spin-resolved lattice Green function method. It is found that a very large vertical spin-polarized current can be generated by the SOI-induced effective magnetic field at the structure-induced Fano resonance even in the presence of strong disorder. Furthermore, the magnitude of the spin polarization can be tuned by the Rashba SOI strength and structural parameters. Those results may provide an effective way to design a spin filter device without containing any magnetic materials or applying a magnetic field.     

Magnetic properties of Co–Si alloy clusters

We have investigated the electronic structure and the magnetic properties of Co–Si alloy clusters using ab initio spin-polarized density functional calculations. The possible CoSi₂, CoSi, and Co₂Si phase clusters with oblique hexagon prism, icosahedron, and cuboctahedron structures are introduced. The CoSi phase cluster with icosahedron structure has the largest binding energy and amount of charge transfer. We found that HOMO-LUMO gap, magnetic moment, and spin polarization for the Co–Si alloy clusters with icosahedron structure increase with Co concentration. The Si atoms in the CoSi phase with icosahedron structure have negative magnetic moment.     

Mn掺杂对半金属铁磁体Fe_2Si电磁特性的影响

此文用基于密度泛函理论第一性原理的贋势平面波方法,计算了Fe_2Si及Mn掺杂Fe_2Si体系的能带结构、电子态密度和磁学特性,分析了不同位置Mn掺杂对Fe_2Si电磁特性的影响,获得了纯的和不同位置Mn掺杂的Fe_2Si体系是铁磁体,自旋向上的能带结构穿过费米面表现金属特性,纯Fe_2Si的半金属隙为0.164e V;Mn掺杂在Fe1位时,自旋向下部分转变为A-M间的间接带隙半导体,体系呈现半金属特性,此时磁矩为2.00μB,是真正的半金属性铁磁体;掺杂在Fe2位时,自旋向下部分的带隙值接近于0,体系呈现金属特性;掺杂在Fe3位时,自旋向下部分转变为L-L间的直接带隙半导体,体系呈现半金属特性等有益结果 .自旋电荷密度分布图表明Mn原子的3d电子比较局域,和周围原子成键时3d电子更倾向于形成共价键.体系的半金属性和磁性主要来源于Fe-3d电子与Mn-3d电子之间的d-d交换,Si-3p电子与Fe、Mn-3d电子之间的p-d杂化.这些结果为半金属铁磁体Fe_2Si的电磁调控提供了有效的理论指导.     

Electronic and magnetic properties of free and supported transition metal clusters

The spin-polarized relativistic version of the multiple scattering or the Korringa–Kohn–Rostoker method for electronic structure calculations has been used to study the electronic and magnetic properties of free and supported transition metal clusters. Corresponding results are presented for the spin- and spin–orbit-induced orbital magnetic moments in free Fe and FePt clusters. For both systems a pronounced enhancement is found for the spin as well as for the orbital moments compared with the corresponding bulk value which diminishes in an oscillatory fashion with increasing cluster size. Corresponding investigations on small Co clusters deposited on a Pt (111) surface also revealed a strong dependence of the magnetic properties on the cluster size and shape. A comparison of our theoretical results with available experimental data led to rather satisfying agreement.     

Spin-polarized current in double quantum dots

We analyze the transport through asymmetric double quantum dots with an inhomogeneous Zeeman splitting in the presence of crossed dc and ac magnetic fields.A strong spin-polarized current can be obtained by changing the dc magnetic field.It is mainly due to the resonant tunnelling.But for the ferromagnetic right electrode,the electron spin resonance also plays an important role in transport.We show that the double quantum dots with three-level mixing under crossed dc and ac magnetic fields can act not only as a bipolar spin filter but also as a spin inverter under suitable conditions.     

A structurally-controllable spin filter in a δ-doped magnetically modulated semiconductor nanostructure with zero average magnetic field

We report on a theoretical investigation of spin-polarized transport in a δ-doped magnetically modulated semiconductor nanostructure, which can be experimentally realized by depositing a ferromagnetic stripe on the top of a semiconductor heterostructure and by using the atomic layer doping technique such as molecular beam epitaxy (MBE). It is shown that although such a nanostructure has a zero average magnetic filed, a sizable spin polarization exists due to the Zeeman splitting mechanism. It is also shown that the degree of spin polarization varies sensitively with the weight and/or position of the δ-doping. Therefore, one can conveniently tailor the behaviour of the spin-polarized electron by tuning the δ -doping, and such a device can be employed as a controllable spin filter for spintronics.     

Structure and stability of a silicon cluster on sequential doping with carbon atoms

SiC is a highly stable material in bulk. On the other hand, alloys of silicon and carbon at nanoscale length are interesting from both technological as well fundamental view point and are being currently synthesized by various experimental groups (Truong et. al., 2015 [26]). In the present work, we identify a well-known silicon cluster viz., Si₁₀ and dope it sequentially with carbon atoms. The evolution of electronic structure (spin state and the structural properties) on doping, the charge redistribution and structural properties are analyzed. It is interesting to note that the ground state SiC clusters prefer to be in the lowest spin state. Further, it is seen that carbon atoms are the electron rich centres while silicon atoms are electron deficient in every SiC alloy cluster. The carbon–carbon bond lengths in alloy clusters are equivalent to those seen in fullerene molecules. Interestingly, the carbon atoms tend to aggregate together with silicon atoms surrounding them by donating the charge. As a consequence, very few Si–Si bonds are noted with increasing concentrations of C atoms in a SiC alloy. Physical and chemical stability of doped clusters is studied by carrying out finite temperature behaviour and adsorbing O₂ molecule on Si₉C and Si₈C₂ clusters, respectively.     

Spin-polarized transport in a δ-doped magnetic-barrier nanostructure

We theoretically investigate the electron spin transport properties through a δ-doped magnetic-barrier nanostructure, which can be realized experimentally by depositing two identical ferromagnetic stripes with the opposite in-plane magnetization on the top of a semiconductor heterostructure in parallel configuration and by using atomic layer doping technique. The δ-doping dependent transmission, conductance and spin polarization are calculated exactly by analytically solving Schrödinger equation of the spin electron. It is found that the electronic spin-polarized behavior in this device can be manipulated by changing the weight and/or the position of the δ-doping. Therefore, such a device can be used as a controllable spin filter, which may be helpful for spintronics applications.     

Fe–Si core/Si-shell clusters prepared by double glow discharge sources

Journal of Nanoparticle Research - Using an improved plasma gas condensation cluster deposition system, Fe and Si clusters are prepared by a single glow discharge source and Fe/Si hybrid clusters...     

On the importance of anisotropic exchange coupling on to the structure of spin-polarized clusters in layered cuprates

The low energy spectrum of spin-polarized clusters in layered cuprates is examined. Two types of clusters confining the motion of oxygen holes are discussed. The ground state of the pentanuclear copper cluster has a total spin S = 2, whereas the one of the tetranuclear copper cluster is characterised by S= 3/2. Anisotropic exchange coupling splits the magnetic ground state into a sequence of state, which in a natural way provide e.g. an explanation of EPR data for La₂CuO_4+δ compounds.