Nb二维原子薄片中的Jahn-Teller效应

使用基于密度泛函理论的第一性原理平面波赝势法，研究了Nb二维单层原子薄片的结构稳定性和电子结构性质.对其所有的二维晶格结构的计算表明，由于Jahn-Teller效应，对称性较高的正方和六角晶格都是不稳定的二维结构.而稳定的二维结构是由对称性较高的六角晶格畸变后形成的对称性较差的斜方和中心长方结构.Nb单层原子薄片不能形成长方晶格结构.通过计算电子结构和Jahn-Teller效应，进一步讨论了这些结构的相对稳定性以及各二维晶格结构的电子能带和态密度等性质. 关键词： Nb原子薄片 Jahn-Teller效应 电子结构 从头计算     

Fe原子薄片的磁性:第一性原理计算

使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μ_В.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μ_В;随着原子键长的减小,各体系的磁矩 关键词： Fe 原子薄片 磁性 从头计算     

晶格中心插入体的对称性及取向对二维声子晶体带隙的影响

以二维钢/气体系声子晶体为模型,采用平面波法研究了圆柱正方及六角晶格中心添加插入体的对称性及取向与带隙的关系,给出了四方、六方、八方及圆柱插入体结构的带隙分布图及带隙随柱体取向的变化关系图.发现在低填充率条件下,插入体的截面形状与晶格类型相同时最有利于能带简并态的分离而获得带隙,但填充率较高时,采用高对称性的插入体可以获得最宽的带隙.正方晶格中心插入体取向对带隙的影响要比在六角晶格中更为显著.对四方柱正方晶格声子晶体的研究表明,仅旋转原柱体要比在其中心插入柱体后旋转更容易获得低频宽带隙,单独运用添加柱体或旋转非圆柱体来降低晶格对称性以获取低频带隙的方法要比同时使用两种方法效果更好.此外,从机理上对计算结果进行了解释.     

晶体相场方法研究二维六角相向正方相结构转变

应用双模PFC模型,计算二维PFC相图,模拟二维六角晶格向正方晶格的结构转变过程, 观察新相(二维正方相)的形核、长大特点,以及相结构转变的动力学特征. 结果表明:六角结构相向正方结构相的转变,正方相最易在六角相晶界处, 尤其是在三晶粒的交汇处首先生成正方相的晶核,之后是正方相逐渐通过吞噬六角相的边缘, 向六角相内部推进,并不断长大.对于结构转变生成的正方相晶粒,其晶粒取向几乎是随机的, 与原先六角相晶粒取向角没有明显的关系.正方相转变的面积分数随时间变化的动力学曲线 呈现典型的"S"形.由Avrami曲线可将相变曲线看成由两阶段组成. 计算模拟得到的Avrami曲线的第二阶段直线斜率K的范围在2.0和3.0之间, 与JMAK理论的指数n相符合. 关键词： 结构转变 晶体相场 相图 晶粒取向     

单轴大应变下二维六角氮化硼的结构变化

采用第一性原理方法研究了二维六角氮化硼(2Dh-BN)在单轴大应变下的结构变化.计算过程中以原胞在垂直和平行于B—N键方向的长度Lx和Ly来描述2Dh-BN所受到的应变.结果表明:在垂直于B—N键的方向施加大应变,当Lx≤0.3388nm时,体系处于简单斜方结构;随着应变的增大,体系逐渐从简单斜方结构向简单长方结构转变,当Lx≥0.3488nm时,体系处于简单长方结构,该结构是由交错并排的BN链相互作用形成;随着应变继续增大,简单长方结构中链之间的作用逐渐减小,当Lx0.6nm最终趋向于孤立的BN链.在平行于B—N键的方向施加大应变,体系从最初的简单斜方结构直接转变成交错并排的BN链结构,没有出现长方结构,当Ly0.571nm时,体系最终也趋向于孤立的BN链结构.     

二维声子晶体中Zak相位诱导的界面态

界面态具有巨大的实际应用价值,因此寻找界面态是一个既有科学意义也有应用前景的课题.在本文中,我们通过把二维正方晶格声子晶体的结构单元进行倾斜,构造出具有线性狄拉克色散的斜方晶格体系.狄拉克色散引起体能带Zak相位的π跃变,使得位于狄拉克锥投影能带两边的带隙具有不同符号的表面阻抗,从而导致由正方晶体体系与由其“倾斜”的斜方晶格体系构成的界面处存在确定性的界面态.     

在高频区存在巨带隙的长方晶格二维光子晶体

本文利用降低光子晶体的对称性来提高绝对禁带宽度, 提出两种长方结构长方介质柱二维光子晶体, 用快速平面波展开法研究其高频区的带结构.经参数优化发现, 长方晶格包含一套介质柱时, 最大绝对禁带宽度Δω为0.1265ωe（ωe=2πc/a, a为晶格常数, c为光速）, 绝对禁带中心频率ωmid为1.9256ωe, Δω/ωmid=6.6%; 当长方晶格包含两套介质柱时, 最大绝对禁带宽度为0.203ωe, 绝对禁带中心频率为1.8597ωe, Δω/ωmid=10.9%.     

亚波长环形电磁结构的光学特性研究

利用聚焦离子束(focusedion beam,FIB)刻蚀方法在120nm厚的金膜上制备了实验测量样品。再用实验的方法测量了在可见光波段及近红外波段的透射曲线,当样品具有相同的晶格常数以及空气孔直径时,环形空气孔结构,不仅具有六重旋转对称性还具有中心对称性,它的最大透射率大约是正方角晶格空气孔的5倍。亚波长环形空气孔结构透射增强峰的在可见光波段,而正方晶格空气孔的透射增强峰在近红外波段,样品的透射强度和透射增强峰的位置各不相同,证明了结构的旋转对称性对透射曲线的影响。     

以石墨烯为例分析二维六角晶格结构及振动模式

石墨烯因其独特的六角晶格结构,使其具有优异的力、热、光、电等特性,成为目前应用研究最广泛的新型材料之一.本文从固体物理学的教学角度出发,以单层石墨烯的晶格结构为例,采用图像的形式描述了二维六角晶格的正格子原胞和基矢、倒格子原胞和基矢、q空间和第一布里渊区,并推导了二维六角晶格的振动模式.     

基于平面波展开法的二维光子晶体表面模式研究

采用平面波展开法研究了四种二维光子晶体结构(圆柱介质柱四方晶格、圆柱介质柱三角晶格、正方介质柱四方晶格、正方介质柱三角晶格)的带隙宽度随介质柱尺寸变化的关系.使用平面波展开法计算常规晶格和表面缺陷晶格的模式并进行结果叠加,研究了各结构的二维光子晶体在带隙宽度最大时的表面模式.结果表明,同种晶格的光子晶体带隙宽度随着介质柱的尺寸增大呈先增后减趋势,存在最大值.随着表面介质柱尺寸的增加,四种晶格表面模式曲线均呈下降趋势.四方晶格光子晶体与三角晶格相比,表面介质柱尺寸的变化范围更大,但能获取表面模式频率范围较小.     

Zero temperature calculations of the states of a monoatomic two-dimensional solid adsorbed on an fcc (110) surface

Calculations of the energy of centered rectangular monolayer lattices in the periodic potential of an fcc(110) solid surface are reported. The parameters are chosen to model the systems Xe/Ag(110), Kr/Cu(110) and Xe/Cu(110). The critical values of Fourier amplitudes of the adatom-substrate potential required in order to stabilize uniaxial registry lattices of the adlayers are estimated and the variation of the adlayer energy with uniaxial compression is calculated. The calculation of the modulation of the adlayer by the rigid periodic substrate potential includes effects of anharmonicity of the adlayer response and of the dispersion relation of adlayer vibrations. The critical Fourier amplitudes to stabilize the registry structures can be estimated with 20% accuracy by using a comparison of the lateral potential energies of the registry lattice and of the intrinsic two-dimensional close-packed triangular lattice.     

Observation of sub-Bragg diffraction of waves in crystals

We investigate the diffraction conditions and associated formation of stop gaps for waves in crystals with different Bravais lattices. We identify a prominent stop gap in high-symmetry directions that occurs at a frequency below the ubiquitous first-order Bragg condition. This sub-Bragg-diffraction condition is demonstrated by reflectance spectroscopy on two-dimensional photonic crystals with a centered rectangular lattice, revealing prominent diffraction peaks for both the sub-Bragg and first-order Bragg conditions. These results have implications for wave propagation in 2 of the 5 two-dimensional Bravais lattices and 7 out of 14 three-dimensional Bravais lattices, such as centered rectangular, triangular, hexagonal, and body-centered cubic.     

Light diffraction features in an ordered monolayer of spheres

The structure and optical diffraction properties of monolayers of monodisperse spheres crystallized on transparent dielectric substrates are studied. Two types of diffraction phenomena are considered: surface light diffraction on the lattice of spheres and waveguide resonances in the monolayer plane. For experimental study of these phenomena, optical retroreflection and transmission spectra are measured as functions of the light incidence angle and azimuthal orientation of the incidence plane. The monolayer structures determined by scanning electron microscopy and light diffraction methods are in quantitative agreement. It is concluded that one-dimensional Fraunhofer diffraction is applicable to describe surface diffraction in the hexagonal lattice of spheres. In the case of oblique light incidence, anisotropy of diffraction and transmission spectra depending on the light incidence plane orientation with respect to the sphere lattice and linear polarization of incident light is detected. Waveguide resonances of the planar two-dimensional photonic crystal are approximated within the light diffraction model in the “empty” hexagonal lattice. The best approximation of the waveguide resonance dispersion is achieved using the effective refractive index, depending on the wavelength. Surface diffraction suppression by waveguide resonances of the photonic crystal is demonstrated. Surface diffraction orders are identified as diffraction at singular points of the Brillouin zone of the planar twodimensional photonic crystal.     

Stable monolayer of the RuO2 structure by the Peierls distortion

In this paper, we presented a stable two-dimensional ruthenium dioxide monolayer by using first-principles calculations within density functional theory. In contrast to ordinary hexagonal and octahedral structures of metal dichalcogenides, RuO₂ is stable in the distorted phase of the structure as a result of occurring charge density wave. A comprehensive analysis including the calculation of vibration frequencies, mechanical properties, and ab initio molecular dynamics at 300?K affirms that RuO₂ monolayer structure is stable dynamically and thermally and convenient for applications at room temperature. We also investigated the electronic and optical properties of RuO₂ and it is found that RuO₂ has of 0.74?eV band gap which is in the infrared region and very suitable for infrared detectors.     

The stability and the nonlinear elasticity of 2D hexagonal structures of Si and Ge from first-principles calculations

By using the first-principles calculations based on the density-functional theory (DFT), we study the stability and the nonlinear elasticity of two-dimensional (2D) hexagonal structures of Si and Ge. The reproduced structure optimization and phonon-dispersion curves demonstrate that Si and Ge can form stable 2D hexagonal lattices with low-buckled structures, and provide a good agreement with the previous DFT calculations. The second- and third-order elastic constants are calculated by using the method of homogeneous deformation. The present results of the linear elastic moduli agree well with the previous results. In comparison with the linear approach, the nonlinear effects really matter while strain is larger than approximately 3.5%. The force-displacement behaviors and the breaking strength of 2D hexagonal Si and Ge are discussed using the nonlinear stress-strain relationship. By using the available results of graphene, we reasonably demonstrate that the radius of the atom increases and breaking strength of this element decreases for 2D hexagonal structures of group IV-elements.     

双轴应变调控二维单层C2X2TM（X = O, H; TM=Fe, Cr） 的多铁性研究

基于密度泛函理论的第一性原理计算,系统地研究了过渡金属原子插层的单层氧化/氢化石墨烯的磁学性质和铁电性质.在考虑了电子在位库仑作用和自旋轨道耦合作用下,得到了过渡金属Fe、Cr插层形成的C₂X₂TM二维单层膜的稳定结构以及基态磁性结构,研究了不同应变作用下C₂X₂TM的磁性、能带、铁电极化以及电子结构的变化.结果发现,对于任何应变下的C₂X₂TM其基态磁性都为手性逆时针反铁磁结构.在无应变时体系存在一个较大的离子翻转势垒,通过外加双轴应变,可有效调控体系的势垒高度和能隙,发现25%应变下C₂O₂Cr和30%应变时C₂O₂Fe单层薄膜具有与GeS等二维铁电材料相近的铁电极化和翻转势垒,这些研究结果表明C₂O₂Fe(Cr)单层薄膜是一种新型二维多铁性材料.     

Microwave photonic crystal multiplexer and its applications

The application of photonic band gap (PBG) structures to a microwave switch is studied. For this purpose, a frequency selective multiplexer is implemented combining one-dimensional PBG structures. The tunability of microwave photonic crystals (PCs) with ferrites and/or ferroelectric materials is then considered. A theoretical calculation performed on a two-dimensional hexagonal lattice of air rods embedded in a rectangular ferrite slab shows that the PBG is well tunable with external magnetic field parallel to the air rod. We have also discussed the implementation of microwave switch combining the tunability of PBG structures of ferrite and/or ferroelectric materials and the frequency selective nature of PBG multiplexer.     

Itinerant Magnets on a Triangular Cu(111) Lattice

We investigate complex spin structures of frustrated two-dimensional Cr, Mn, and Fe monolayer magnets on a triangular lattice provided by the Cu(111) substrate. First we establish a zero-temperature phase diagram of possible spin structures on the basis of the classical Heisenberg model up to the third-nearest neighbor exchange interaction. Second we carried out first-principles total energy calculations on the basis of the vector-spin density formulation of the density functional theory using the full potential linearized augmented plane wave (FLAPW) method in film geometry for a set of complex non-collinear spin structures. We found, the ground state of Fe is ferromagnetic, Cr exhibits a coplanar, two-dimensional non-collinear 120 Néel state and Mn a three-dimensional non-collinear ground state, the 3Q-state. Incommensurate spin-spiral states are expected for a FeMn alloy on Cu(111). We employ the constrained local moment method to estimate the exchange parameters of the model Hamiltonians. We show that for Mn higher-order spin interactions are the origin of the 3Q-state for Mn. The combination of ab initio calculations and model Hamiltonians provides a powerful tool to investigate the magnetic structures of complex magnetic systems.