缀饰格子中时间反演对称破缺的量子自旋霍尔效应

<正>研究了缀饰格子中的量子自旋霍尔效应,模型中同时考虑了Rashba自旋轨道耦合和交换场的作用.缀饰格子具有简立方对称性,以零能平带和单狄拉克锥结构为主要特点.在缀饰格子中,不论是实现量子自旋霍尔效应还是量子反常霍尔效应,都需要一个不为零的内禀自旋轨道耦合作用来打开一个完全的体能隙,这与石墨烯等六角格子模型有着很大的不同.在交换场破坏了时间反演对称性的情况下,以自旋陈数为标志的量子自旋霍尔效应仍然能够存在,边缘态和极化率的相关结果也证明了这一结论.结果表明自旋陈数比z2拓扑数在表征量子自旋霍尔效应方面有着更广泛的适用范围,相应的结论为利用磁场控制量子自旋霍尔效应提出了一个理论模型和依据.     

Electronic structures and topological properties of TeSe2 monolayers

The successfully experimental fabrication of two-dimensional Te monolayer films [Phys. Rev. Lett. 119 106101 (2017)] has promoted the researches on the group-VI monolayer materials. In this work, the electronic structures and topological properties of a group-VI binary compound of TeSe₂ monolayers are studied based on the density functional theory and Wannier function method. Three types of structures, namely, α-TeSe₂, β-TeSe₂, and γ-TeSe₂, are proposed for the TeSe₂ monolayer among which the α-TeSe₂ is found being the most stable. All the three structures are semiconductors with indirect band gaps. Very interestingly, the γ-TeSe₂ monolayer becomes a quantum spin Hall (QSH) insulator with a global nontrivial energy gap of 0.14 eV when a 3.5% compressive strain is applied. The opening of the global band gap is understood by the competition between the decrease of the local band dispersion and the weakening of the interactions between the Se p_x, p_y orbitals and Te p_x, p_y orbitals during the process. Our work realizes topological states in the group-VI monolayers and promotes the potential applications of the materials in spintronics and quantum computations.     

Topological Dirac surface states in ternary compounds GeBi2Te4, SnBi2Te4 and Sn0.571Bi2.286Se4

Using high-resolution angle-resolved and time-resolved photoemission spectroscopy, we have studied the low-energy band structures in occupied and unoccupied states of three ternary compounds GeBi₂Te₄, SnBi₂Te₄ and Sn_0.571Bi_2.286Se₄ near the Fermi level. In previously confirmed topological insulator GeBi₂Te₄ compounds, we confirmed the existence of the Dirac surface state and found that the bulk energy gap is much larger than that in the first-principles calculations. In SnBi₂Te₄ compounds, the Dirac surface state was observed, consistent with the first-principles calculations, indicating that it is a topological insulator. The experimental detected bulk gap is a little bit larger than that in calculations. In Sn_0.571Bi_2.286Se₄ compounds, our measurements suggest that this nonstoichiometric compound is a topological insulator although the stoichiometric SnBi₂Se₄ compound was proposed to be topological trivial.     

Topological Nodal Line Semimetal in Non-Centrosymmetric PbTaS_2

Topological semimetals are a new type of matter with one-dimensional Fermi lines or zero-dimensional Weyl or Dirac points in momentum space. Here using first-principles calculations, we find that the non-centrosymmetric PbTaS2 is a topological nodal line semimetal. In the absence of spin-orbit coupling(SOC), one band inversion happens around a high symmetrical H point, which leads to forming a nodal line. The nodal line is robust and protected against gap opening by mirror reflection symmetry even with the inclusion of strong SOC. In addition, it also hosts exotic drumhead surface states either inside or outside the projected nodal ring depending on surface termination. The robust bulk nodal lines and drumhead-like surface states with SOC in PbTaS_2 make it a potential candidate material for exploring the freakish properties of the topological nodal line fermions in condensed matter systems.     

Li2C2中电声耦合及超导电性的第一性原理计算研究

通过第一性原理密度泛函和超导Eliashberg理论计算, 我们研究了Li₂C₂在Cmcm相的电子结构和电声耦合特性, 预言这种材料在常压和5GPa下是由电声耦合导致的转变温度分别为13.2 K 和9.8 K的超导体, 为实验上探索包含一维碳原子链的材料中是否可能存在超导电性、发现新的超导体提供了理论依据. 如果理论所预言的Li₂C₂超导电性得到实验的证实, 这将是锂碳化物中转变温度最高的超导体, 高于实验观测到的LiC₂的1.9 K和理论预言的单层LiC₆的8.1 K超导转变温度.     

Spin—orbit stable dirac nodal line in monolayer B6O

The two-dimensional (2D) materials with nodal line band crossing have been attracting great research interest. However, it remains a challenge to find high-stable nodal line structure in 2D systems. Herein, based on the first-principles calculations and theoretical analysis, we propose that monolayer B₆O possesses symmetry protected Dirac nodal line (DNL) state, with its Fermi velocity of 10⁶ m/s in the same order of magnitude as that of graphene. The origin of DNL fermions is induced by coexistence of time-reversal symmetry and inversion symmetry. A two-band tight-binding model is further given to understand the mechanism of DNL. Considering its robustness against spin—orbit coupling (SOC) and high structural stability, these results suggest monolayer B₆O as a new platform for realizing future high-speed low-dissipation devices.     

拓扑绝缘体Bi_2Se_3中层堆垛效应的第一性原理研究

运用第一性原理方法,研究了拓扑绝缘体Bi_2Se_3块体和薄膜中的层堆垛对其结构、电子态、拓扑态和自旋劈裂的影响.发现不同的堆垛会引起Bi_2Se_3层间的相互作用,改变系统的中心对称性.块体的ABC和AAA堆垛都具有中心对称性和相似的能带结构.ABA堆垛破坏了体系的中心对称性,能带发生很大改变,并且产生了很大的能带自旋劈裂.用能带反转的方法判定体系的拓扑相,在不同堆垛的Bi_2Se_3块体中,考虑自旋轨道耦合时都发生了能带反转,因而具有不同堆垛的Bi2Se3仍是拓扑绝缘体.进一步研究了Bi_2Se_3薄膜中的堆垛效应,发现非中心对称的ABA堆垛在Bi_2Se_3薄膜中引起明显的自旋劈裂,并且提出和验证了用应变调控自旋劈裂的方法.     

Al,Fe, Mg掺杂Li2MnSiO4的电子结构和电化学性能的第一性原理研究

硅酸锰锂作为锂离子电池正极材料因具有高的理论电容量而一直备受关注, 但其较低的导电率和较差的循环性能阻碍了进一步的发展. 采用第一性原理广义梯度近似GGA+U的方法, 研究了Al, Fe, Mg掺杂Li₂MnSiO₄的电子结构、 脱嵌锂电压和导电性. 研究发现, Al 掺杂的Li₂Mn_0.5Al_0.5SiO₄结构中载流子的数目增加, 电子自旋向上和向下的态密度均穿过费米能级, 呈现金属特性, 提高了体系的导电率. 脱锂Li_xMnSiO₄ (x=1, 0)结构中, 通过计算一次脱锂相结构的形成能得到Al掺杂的一次脱锂结构最稳定, 并且Al掺杂的脱锂相结构体积变化小, 有利于材料循环性能的提高, 同时第一个锂离子脱嵌电压与未掺杂时(4.2 V)相比降低到2.7 V. Fe掺杂降低了Li₂MnSiO₄的带隙, 第一个锂离子脱嵌电压降低到3.7 V. 研究表明, Al的掺杂效果优于Fe和Mg, 更利于硅酸锰锂电化学性质的提高.     

锂离子电池正极材料Li2FeSiO4的电子结构与输运特性

采用基于密度泛函理论第一性原理方法, 研究了对称性为Pmn2₁的正交结构聚阴离子型硅酸盐Li₂FeSiO₄及其相关脱锂相LiFeSiO₄的电子结构, 并进一步采用玻尔兹曼理论对其输运性质进行计算. 电荷密度分析表明, 由于强Si–O共价键的存在使Li₂FeSiO₄晶体结构在嵌脱锂过程中始终保持稳定, 体积变化率只有2.7%. 能带结构与态密度计算结果表明, 费米能级附近的电子结构主要受Fe-d轨道中电子的影响, Li₂FeSiO₄ 的带隙宽度明显小于LiFeSiO₄, 说明前者的电子输运能力优于后者. 输运性质计算表明, 电导率在300–800 K时对温度的变化并不敏感, 同时也证明了Li₂FeSiO₄晶体的电导率大于LiFeSiO₄晶体, 与能带和态密度分析结论一致.     

Prediction of quantum anomalous Hall effect in CrI3/ScCl2 bilayer heterostructure

Based on first-principles calculations, a two-dimensional (2D) van der Waals (vdW) bilayer heterostructure consisting of two topologically trivial ferromagnetic (FM) monolayers CrI₃ and ScCl₂ is proposed to realize the quantum anomalous Hall effect (QAHE) with a sizable topologically nontrivial band gap of 4.5 meV. Its topological nature is attributed to an interlayer band inversion between the monolayers and critically depends on the symmetry of the stacking configuration. We further demonstrate that the topologically nontrivial band gap can be increased nearly linearly by the application of a perpendicular external pressure and reaches 8.1 meV at 2.7 GPa, and the application of an external out-of-plane electric field can also modulate the band gap and convert the system back to topologically trivial via eliminating the band inversion. An effective model is developed to describe the topological phase evolution in this bilayer heterostructure. This work provides a new candidate system based on 2D vdW materials for realization of potential high-temperature QAHE with considerable controllability.     

二维硼碳基纳米结构上的吸附及其性质

综述金属原子与非金属原子和分子在石墨烯、BC₃平面等二维硼碳基纳米结构上的吸附所表现出的各种物理性质及可能的应用.纯净的石墨烯为零带隙的半金属、无磁且自旋轨道耦合效应非常弱,BC₃平面为间接带隙半导体,但金属原子与非金属原子和分子的吸附可能使石墨烯体系在Dirac点处打开带隙、具有强自旋轨道耦合效应,可能使石墨烯体系与二维BC₃体系具有磁有序、超导电性及应用在氢存储上.另外石墨烯表现出非常好的分子探测性能.     

The electronic structure and properties of the C15 compounds CeAl2, LaAl2 and YAl2

Results of self-consistent band calculations are reported for the C15 structured XAl₂ materials (X = Y, La, and Ce) using the local spin density functional formalism for assumed ferromagnetic and antiferromagnetic states as well as the paramagnetic state. The X-atoms are found to be the dominant factor is determining the electronic structure near the Fermi energy and this is enhanced by the presence of f-bands close to (LaAl₂) or at (CeAl₂) the Fermi energy. In paramagnetic CeAl₂, the f-bands are about 1 eV wide and, although principally above the Fermi energy, extend down to accomodate the additional electron compared to LaAl₂. The ferromagnetic state is found not to be stable. By contrast, the antiferromagnetic state is found to be stable with a magnetic moment of 0.88μ_B per Ce atom in very good agreement with the maximum moment, 0.89μ_B found in the neutron measurements of Barbara et al. A significant narrowing of the f-bandwidth is observed in the antiferromagnetic state. The antiferromagnetic spin density ordering appears to be related to nesting features in this underlying Fermi surface in LaAl₂ (i.e., no 4f electron) rather than that of CeAl₂.     

Unusual electronic structure of Dirac material BaMnSb_2 revealed by angle-resolved photoemission spectroscopy

High resolution angle resolved photoemission measurements and band structure calculations are carried out to study the electronic structure of BaMnSb_2. All the observed bands are nearly linear that extend to a wide energy range. The measured Fermi surface mainly consists of one hole pocket around Γ and a strong spot at Y which are formed from the crossing points of the linear bands. The measured electronic structure of BaMnSb_2 is unusual and deviates strongly from the band structure calculations. These results will stimulate further efforts to theoretically understand the electronic structure of BaMnSb_2 and search for novel properties in this Dirac material.     

High-temperature nodal ring semimetal in two-dimensional honeycomb-kagome Mn2N3 lattice

The search for two-dimensional (2D) nodal ring semimetallic materials is a current research hotspot in spintronics, and designing a 2D nodal ring (NR) material with high Curie temperature ($T_{\mathrm{C}})$ and strong robustness to spin-orbit coupling (SOC) is an even greater challenge. Here, based on the first-principles calculations and symmetry analysis, we predict that 2D Mn$_{2}$N$_{3}$ is a nodal ring semimetal (NRSM) with three energy bands near the Fermi energy level consisting of electrons in the same spin channel. An electron-like energy band and two hole-like energy bands near the Fermi plane cross to form two NRs centered at the point $\varGamma $. Symmetry analysis shows that the spin-polarized NR semimetal is robust to SOC due to the conservation of horizontal mirror symmetry. Monte-Carlo simulations further demonstrate that the $T_{\mathrm{C}}$ of the 2D Mn$_{2}$N$_{3}$ reaches 530 K, well above the room temperature. Notably, the 2D Mn$_{2}$N$_{3}$ remains an NRSM on h-BN substrate. Our results not only reveal a general framework for designing 2D NR materials, but also promote further research in the direction of multifunctional quantum devices for spintronics.     

Model Hamiltonian for the Quantum Anomalous Hall State in Iron-Halogenide

We examine quantum anomalous Hall(QAH) insulators with intrinsic magnetism displaying quantized Hall conductance at zero magnetic fields.The spin-momentum locking of the topological edge stats promises QAH insulators with great potential in device applications in the field of spintronics.Here,we generalize Haldane's model on the honeycomb lattice to a more realistic two-orbital case without the artificial real-space complex hopping.Instead,we introduce an intraorbital coupling,stemming directly from the local spin-orbit coupling(SOC).Our d_(xy)/d_(x~2-y~2) model may be viewed as a generalization of the bismuthene p_x/p_y-model for correlated d-orbitals.It promises a large SOC gap,featuring a high operating temperature.This two-orbital model nicely explains the low-energy excitation and the topology of two-dimensional ferromagnetic iron-halogenides.Furthermore,we find that electronic correlations can drive the QAH states to a c=0 phase,in which every band carries a nonzero Chern number.Our work not only provides a realistic QAH model,but also generalizes the nontrivial band topology to correlated orbitals,which demonstrates an exciting topological phase transition driven by Coulomb repulsions.Both the model and the material candidates provide excellent platforms for future study of the interplay between electronic correlations and nontrivial band topology.     

Elastic,dynamical, and electronic properties of LiHg and Li3Hg: First-principles study

The elastic, dynamical, and electronic properties of cubic LiHg and Li₃Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li₃Hg. Both LiHg and Li₃Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li₃Hg, respectively. The calculated phonon frequency of the T_2g mode in Li₃Hg is 326.8 cm⁻¹. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.     

Structural,electronic,and magnetic properties of vanadium atom-adsorbed MoSe_2 monolayer

Using the first-principles calculations, we study the structural, electronic, and magnetic properties of vanadium adsorbed MoSe_2 monolayer, and the magnetic couplings between the V adatoms at different adsorption concentrations. The calculations show that the V atom is chemically adsorbed on the MoSe_2 monolayer and prefers the location on the top of an Mo atom surrounded by three nearest-neighbor Se atoms. The interatomic electron transfer from the V to the nearestneighbor Se results in the polarized covalent bond with weak covalency, associated with the hybridizations of V with Se and Mo. The V adatom induces local impurity states in the middle of the band gap of pristine MoSe_2, and the peak of density of states right below the Fermi energy is associated with the V- dz~2 orbital. A single V adatom induces a magnetic moment of 5 μBthat mainly distributes on the V-3d and Mo-4d orbitals. The V adatom is in high-spin state, and its local magnetic moment is associated with the mid-gap impurity states that are mainly from the V-3d orbitals. In addition,the crystal field squashes a part of the V-4s electrons into the V-3d orbitals, which enhances the local magnetic moment.The magnetic ground states at different adsorption concentrations are calculated by generalized gradient approximations(GGA) and GGA+U with enhanced electron localization. In addition, the exchange integrals between the nearest-neighbor V adatoms at different adsorption concentrations are calculated by fitting the first-principle total energies of ferromagnetic(FM) and antiferromagnetic(AFM) states to the Heisenberg model. The calculations with GGA show that there is a transition from ferromagnetic to antiferromagnetic ground state with increasing the distance between the V adatoms. We propose an exchange mechanism based on the on-site exchange on Mo and the hybridization between Mo and V, to explain the strong ferromagnetic coupling at a short distance between the V adatoms. However, the ferromagnetic exchange mechanism is sensitive to both the increased inter-adatom distance at low concentration and the enhanced electron localization by GGA+U, which leads to antiferromagnetic ground state, where the antiferromagnetic superexchange is dominant.     

Comparison of band structure and superconductivity in FeSe_(0.5)Te_(0.5) and FeS

The isovalent iron chalcogenides,FeSe_(0.5)Te_(0.5) and FeS,share similar lattice structures but behave very differently in superconducting properties.We study the underlying mechanism theoretically.By first principle calculations and tightbinding fitting,we find the spectral weight of the d_(X~2-Y~2) orbital changes remarkably in these compounds.While there are both electron and hole pockets in FeSe_(0.5)Te_(0.5) and Fe S,a small hole pocket with a mainly d_(X~2-Y~2) character is absent in FeS.We find the spectral weights of d_(X~2-Y~2) orbital change remarkably,which contribute to electron and hole pockets in FeSe_(0.5)Te_(0.5) but only to electron pockets in FeS.We then perform random-phase-approximation and unbiased singular-mode functional renormalization group calculations to investigate possible superconducting instabilities that may be triggered by electron-electron interactions on top of such bare band structures.For FeSe_(0.5)Te_(0.5) ,we find a fully gapped s~±-wave pairing that can be associated with spin fluctuations connecting electron and hole pockets.For Fe S,however,a nodal dxy(or d_(x~2-y~2) in an unfolded Broullin zone)is favorable and can be related to spin fluctuations connecting the electron pockets around the corner of the Brillouin zone.Apart from the difference in chacogenide elements,we propose the main source of the difference is from the d_(X~2-Y~2) orbital,which tunes the Fermi surface nesting vector and then influences the dominant pairing symmetry.     

Electronic structures of vacancies in Co_3Sn_2S_2

Co_3Sn_2S_2 has attracted a lot of attention for its multiple novel physical properties, including topological nontrivial surface states, anomalous Hall effect, and anomalous Nernst effect. Vacancies, which play important roles in functional materials, have attracted increasing research attention. In this paper, by using density functional theory calculations, we first obtain band structures and magnetic moments of Co_3Sn_2S_2 with exchange–correlation functionals at different levels. It is found that the generalized gradient approximation gives the positions of Weyl points consistent with experiments in bulk Co_3Sn_2S_2. We then investigate the electronic structures of defects on surfaces with S and Sn terminations which have been observed in experiments. The results show that the single sulfur vacancy on the S-terminated surface introduces localized bond states inside the bandgap near the Fermi level. For di-and tri-sulfur vacancies, the localized defect states hybridize with neighboring ones, forming bonding states as well as anti-bonding states. The Sn vacancy on the Sn-terminated surface also introduces localized bond states, which are merged with the valence bands. These results provide a reference for future experimental investigations of vacancies in Co_3Sn_2S_2.     

应变对两层半氢化氮化镓薄膜电磁学性质的调控机理研究

采用基于密度泛函理论的第一性原理模拟计算,研究了在应变作用下两层半氢化氮化镓纳米薄膜的电学和磁学性质.没有表面修饰的两层氮化镓纳米薄膜的原子结构为类石墨结构,并具有间接能隙.然而,当两层氮化镓纳米薄膜的一侧表面镓原子被氢化时,该纳米薄膜却依然保持纤锌矿结构,并且展示出铁磁性半导体特性.在应变作用下,两层半氢化氮化镓纳米薄膜的能隙可进行有效调控,并且它将会由半导体性质可转变为半金属性质或金属性质.这主要是由于应变对表面氮原子的键间交互影响和p-p轨道直接交互影响之间协调作用的结果.该研究成果为实现低维半导体纳米材料的多样化提供了有效的调控手段,为其应用于新型电子纳米器件和自旋电子器件提供重要的理论指导.