六配位FeN6自旋翻转化合物的自旋输运特性

本文采用第一性原理计算和非平衡格林函数方法,研究了六配位FeN₆的自旋输运特性. 理论计算结果表明在外场(如光辐射)作用下通过改变配体与磁芯间键长来实现磁体的高低自旋之间的转换. 基于计算得到的透射谱和伏安曲线,发现通过高自旋态分子结的电流显著大于低自旋态磁体,且通过高自旋态分子结的输运特性由自旋向下的电子提供主要贡献. 理论预测出来的分子开关和自旋过滤效应表明此类铁基六配体自旋翻转化合物可用于分子自旋电子学器件设计.     

Transport properties and device-design of Z-shaped MoS2 nanoribbon planar junctions

Based on MoS₂ nanoribbons, metal-semiconductor-metal planar junction devices were constructed. The electronic and transport properties of the devices were studied by using density function theory (DFT) and nonequilibrium Green's functions (NEGF). It is found that a band gap about 0.4 eV occurs in the planar junction. The electron and hole transmissions of the devices are mainly contributed by the Mo atomic orbitals. The electron transport channel is located at the edge of armchair MoS₂ nanoribbon, while the hole transport channel is delocalized in the channel region. The I-V curve of the two-probe device shows typical transport behavior of Schottky barrier, and the threshold voltage is of about 0.2 V. The field effect transistors (FET) based on the planar junction turn out to be good bipolar transistors, the maximum current on/off ratio can reach up to 1 × 10⁴, and the subthreshold swing is 243 mV/dec. It is found that the off-state current is dependent on the length and width of the channel, while the on-state current is almost unaffected. The switching performance of the FET is improved with increasing the length of the channel, and shows oscillation behavior with the change of the channel width.     

Primary Results of ECRH Experiment and Electron Heat Transport on the HL-2A Tokamak

As an ordinary mainly auxiliary heating on tokamak plasma, electron cyclotron resonance heating （ ECRH ） is an useful method to the study of electron heat transport and confinement performance. In this work, primary results of ECRH experiments on the HL-2A tokamak are presented. The features of confinement and electron heat transport during ECRH are analyzed.     

Transport properties of graphene under periodic and quasiperiodic magnetic superlattices

We study the transmission of Dirac electrons through the one-dimensional periodic, Fibonacci, and Thue–Morse magnetic superlattices (MS), which can be realized by two different magnetic blocks arranged in certain sequences in graphene. The numerical results show that the transmission as a function of incident energy presents regular resonance splitting effect in periodic MS due to the split energy spectrum. For the quasiperiodic MS with more layers, they exhibit rich transmission patterns. In particular, the transmission in Fibonacci MS presents scaling property and fragmented behavior with self-similarity, while the transmission in Thue–Morse MS presents more perfect resonant peaks which are related to the completely transparent states. Furthermore, these interesting properties are robust against the profile of MS, but dependent on the magnetic structure parameters and the transverse wave vector.     

First-principles study of current–voltage characteristics of two-terminal carbon nanostructures

We present the first-principles investigation of the transport properties of nanotubes connected to metal electrodes under external bias potential. We have developed the technique to calculate the current–voltage (I–V) curves by using the local-density approximation in the density-functional theory. We apply this technique to Al-nanotube-Al systems with different contact geometries regarding the position, the orientation, and the distance of nanotube to the electrode. These different geometries at contact can play an important role in the transport properties. The I–V curves have the different behaviors although the nanotube is connected to the same electrode. The transmission rate from one electrode to the other electrode shows strong dependence on the contact geometry.     

Transport Properties of Two-Dimensional Electron Gases in Antiparallel Magnetic-Electric Barrier Structures

We study theoretically transport properties of two-dimensional electron gases through antiparallel magnetic electric barrier structures. Two kinds of magnetic barrier configurations are employed: one is that the strength of the double δ-function in opposite directions is equal and the other is that the strength is unequal. Similarities and differences of electronic transports are presented. It is found that the transmission and the conductance depend strongly on the shape of the magnetic barrier and the height of the electric barrier. The results indicate that this system does not possess any spin filtering and spin polarization and electron gases can realize perfect resonant tunneling and wave-vector filtering properties. Moreover, the strength of the effect of the inhomogeneous magnetic field on the transport properties is discussed.     

Transport Properties of Two-Dimensional Electron Gases in Antiparallel Magnetic-Electric Barrier Structures

We study theoretically transport properties of two-dimensional electron gases through antiparallel magnetic-electric barrier structures. Two kinds of magnetic barrier configurations are employed: one is that the strength of the double δ-function in opposite directions is equal and the other is that the strength is unequal. Similarities and differences of electronic transports are presented. It is found that the transmission and the conductance depend strongly on the shape of the magnetic barrier and the height of the electric barrier. The results indicate that this system does not possess any spin filtering and spin polarization and electron gases can realize perfect resonant tunneling and wave-vector filtering properties. Moreover, the strength of the effect of the inhomogeneous magnetic field on the transport properties is discussed.     

Nonequilibrium Electron Transport Through a Quantum Dot from Kubo Formula

Based on the Kubo formula for an electron tunneling junction, we revisit the nonequilibrium transport properties through a quantum dot. Since the Fermi level of the quantum dot is set by the conduction electrons of the leads, we calculate the electron current from the left side by assuming the quantum dot coupled to the right lead as another side of the tunneling junction, and the other way round is used to calculate the current from the right side. By symmetrizing these two currents, an effective local density states on the dot can be obtained, and is discussed at high and low temperatures, respectively.     

Electron Transport Through Double-Dot Aharonov-Bohm Interferometer in the Kondo Regime

By applying the slave boson technique, we have studied the electron transport through double-dot Aharonov-Bohm interferometer in the Kondo regime. For the system with symmetric quantum dots, the linear conductance is shown to be enhanced by Kondo effect, but it is suppressed in the deep dot level regime in the presence of nonzero magnetic flux. The Aharonov-Bohm oscillations of the conductance are also investigated.     

不同压强下BiI3的电子结构和光学性质

基于密度泛函理论研究了压强对BiI3的结构、电子和光学性质的影响,研究过程中考虑了自选轨道耦合（SOC）效应。计算的能带结果表明：在0GPa条件下,BiI3具有1.867电子伏特的间接带隙,随压强的提升带隙值降低;施加压强也能增强BiI3的光吸收系数和光电导率。0GPa条件下,BiI3的吸收系数为4×105 cm-1,光电导率为3×103 Ω-1•cm-1,因此 BiI3可作为光伏应用的备选材料。     

Resonance and Antiresonance in Electronic Transport Process Through a T-Shaped Quantum Waveguide

By means of the transfer matrix approach, the linear conductance spectrum for electronic transport through a T-shaped quantum waveguide is calculated. The resonant peaks and the antiresonant dips in the conductance spectrum are mainly focused. The previous prediction about their positions by other theoretical approaches is checked. In addition, a function of spin filtering is suggested based on the interplay of the resonance and antiresonance in this T-shaped quantum waveguide.     

磁性隧道结电子输运特性的研究

在Slonczewsik自由电子理论模型下,研究了两铁磁性金属电极被一平面磁性势垒隔开的磁性隧道结零偏压下的隧穿电导、自旋极化率和隧穿磁阻比率,研究表明隧道结的磁结构对隧穿电导和隧穿磁阻的值有很大的影响,当两磁性电极分子场方向相同,且都与势垒层分子场反平行时,隧穿电导数值达到最大,两者平行时,其数值最小,同时还分析了分子场的相对取向等对磁性隧道结自旋极化电子输运性质的影响。研究结果对自旋电子器件的设计具有一定的指导意义。     

磁性隧道结电子输运特性的研究

在Slonczewsik自由电子理论模型下,研究了两铁磁性金属电极被一平面磁性势垒隔开的磁性隧道结零偏压下的隧穿电导、自旋极化率和隧穿磁阻比率,研究表明隧道结的磁结构对隧穿电导和隧穿磁阻的值有很大的影响,当两磁性电极分子场方向相同,且都与势垒层分子场反平行时,隧穿电导数值达到最大,两者平行时,其数值最小,同时还分析了分子场的相对取向等对磁性隧道结自旋极化电子输运性质的影响.研究结果对自旋电子器件的设计具有一定的指导意义.     

MoSi2薄膜电子性质的第一性原理研究

采用第一性原理计算方法, 研究了四方MoSi₂薄膜的电子性质. 计算结果表明, 各种厚度的薄膜都是金属性的, 并且随着厚度的增加, 其态密度与能带结构都逐渐趋近于MoSi₂块体的特性. 通过对MoSi₂薄膜磁性的分析, 发现三个原子层厚的薄膜具有磁性, 其原胞净磁矩为0.33 μ_B; 而当薄膜的厚度大于三个原子层时, 薄膜不具有磁性. 此外, 进一步对单侧加氢饱和以及双侧加氢饱和结构下三原子层MoSi₂薄膜的电子性质进行了研究, 发现单侧加氢饱和的三原子层MoSi₂薄膜具有磁性, 其原胞净磁矩为0.26 μ_B, 而双侧加氢饱和三原子层MoSi₂薄膜是非磁性的. 双侧未饱和与单侧加氢饱和的三原子层MoSi₂薄膜的自旋极化率分别为30%和33%. 这些研究结果表明, 三原子层厚的MoSi₂ 超薄薄膜在悬空或者生长于基底之上时具有金属磁性, 预示着它在纳米电子学和自旋电子学器件等方面都有潜在的应用前景.     

Investigation of Terminal Group Effect on Electron Transport Through Open Molecular Structures

The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (CN) as terminal groups. The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN molecular systems and are discussed. Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.     

MgB_2超导体输运特性的研究

文中对 Mg B2 超导体的制备过程 ,对其同位素效应、电阻率、I- V曲线、热电势、电导涨落效应、能隙、霍尔效应、热重 -差热分析实验等输运特性进行了较全面的综述 ,并讨论了在 Mg B2 超导体基础上的元素替代效应。     

石墨烯纳米网电导特性的能带机理：第一原理计算

通过第一原理电子结构计算来研究有序多孔纳米网的电导特性变化的能带机理.能带结构分析结果表明:石墨烯纳米网超晶格(3m,3n)(m和n为整数)的电子本征态在布里渊区中心点发生四重简并;碳空位孔洞规则排列形成的石墨烯纳米网具有由简并态分裂形成的宽度可调带隙,无论石墨烯的两个子晶格是否对等.在具有磁性网孔阵列的石墨烯纳米网中,反铁磁耦合使对称子晶格的反演对称性增加了一项量子限制条件,导致能带结构在K点的二重简并态分裂成带隙.通过控制网孔密度能够有效调节石墨烯纳米网的带隙宽度,为实现新一代石墨烯纳米电子器件提供了理论依据.     

第一性原理研究half-Heusler合金CoVTe和FeVTe半金属性及磁性的稳定性

本文构建了half-Heusler合金CoVTe和FeVTe.运用基于第一性原理的全势能线性缀加平面波方法,计算half-Heusler合金CoVTe和FeVTe的电子结构.电子结构的自旋极化计算结果表明,合金CoVTe和FeVTe具有半金属性,它们的半金属隙分别为0.21 eV和0.20 eV.磁性计算结果显示,合金CoVTe和FeVTe的晶胞总磁矩分别为2.00μ_B和1.00μ_B;合金晶胞中过渡金属V具有较强的原子磁矩,Te的原子磁矩较弱,而且为负值.使合金晶格均匀形变△a/a_0在±7%的范围内变化,分别计算CoVTe和FeVTe的电子结构.计算结果表明,晶格均匀形变△a/a_0分别为-7%—+7%和-4.8%—+7%时,合金CoVTe和FeVTe仍然保持半金属性,并且晶胞总磁矩分别稳定于2.00μ_B和1.00μ_B.     

First-principles calculations of electronic and magnetic properties of Ni3Pd and Pd3Ni

Results of first-principles calculations of the electronic structure for the ordered compounds Ni₃Pd and Pd₃Ni at the equilibrium volume with L1₂ structure reveal that the Ni atoms carry an enhanced moment and that an induced moment is found on the Pd atoms. The Ni moment is higher in Pd₃Ni, whereas the Pd moment differs only slightly for these compounds. Large bulk moduli are found (341.34 GPa for Ni₃Pd and 314.35 GPa for Pd₃Ni), and an abrupt collapse of the magnetic moment is observed in Pd₃Ni under lattice compression. The results indicate good conductivity for these compounds as well as half-metallicity for Ni₃Pd.     

Rb原子修饰缺陷h-BN单层储氢性能的第一性原理研究

基于密度泛函理论框架下的第一性原理计算方法,系统的研究了碱金属Rb原子修饰具有空位缺陷h-BN单层体系的储氢性能.发现Rb原子可稳定吸附在h-BN单层的B单空位缺陷(V_B)上,且Rb原子间无团簇倾向,单个Rb原子最多可稳定吸附5个H₂分子,H₂分子平均吸附能在0.18-0.21 eV范围内.电子结构分析表明H2分子主要通过极化机制和轨道杂化作用吸附在Rb修饰的缺陷h-BN单层体系上.Rb双侧修饰缺陷h-BN单层体系的理论储氢质量比可以达到5.0 wt%.基于范特霍夫方程和从头算分子动力学(AIMD)模拟对储氢体系的热力学稳定性进行了进一步的研究.