First-principles study on superconductivity of solid oxygen

The superconductivity of solid oxygen in ζ phase was investigated by first-principles calculations based on the density functional theory. Using a monoclinic C2/m structure, we calculated the superconducting transition temperature by the Allen–Dynes formula and obtained 2.4 K at 100 GPa for the effective screened Coulomb repulsion constant μ* of 0.13. The transition temperature slowly decreases with increasing pressure and becomes 1.3 K at 200 GPa. The phonon analysis shows that the electron–phonon coupling is dominantly enhanced by the intermolecular vibrations of O₂ rather than the intramolecular ones. The phonon modes showing the strong electron–phonon coupling were found to be concentrated in the phonon frequency range of 100–150 cm^?1 at around the M-point in the Brillouin zone.     

Ab initio study on the high superconducting transition temperature in calcium under high pressure

For calcium in the phases IV and V, we estimated the superconducting transition temperature T _c by the use of the Allen–Dynes formula. Setting the effective screened Coulomb repulsion constant μ* at 0.1 in the formula, we obtained T _c =23.42 K at 100 GPa for Ca-IV and T _c =15.87 K at 120 GPa for Ca-V. In order to clarify the origin of such high values of T _c , first, we investigated the band character of electrons and found that the high T _c is not necessarily related to the so called s–d transfer. Then we analyzed the electron–phonon coupling at each phonon mode in Ca-V where the highest T _c in elements has been experimentally observed. As a result, we discovered that an optical mode at the Γ point has the strongest electron–phonon coupling. Such phonon mode can exist only in the complex crystal structure of Ca-V, and the result shows that the high T _c seems to be closely linked with the complex crystal structures like Ca-IV and Ca-V.     

B2H6分子在C2v势阱中的频率分解及其各向异性效应

依据杨-泰勒效应理论、量子理论和群论探讨了具有D_3h对称性构型的B2Hs分子的E（?）e′系统在C_2v势阱中的频率分解及其各向异性现象.借助么正平移变换和标度变换计算出了杨-泰勒畸变后的系统振动频率,结果表明,畸变导致系统二重简并的振动模式e′的振动频率发生了分解,对于系统的4个C_2v势阱而言,无论系统处在哪一个势阱中,畸变所导致的频率分解都是相同的;畸变同时还导致系统的振动基态能量比畸变前降低了.正是这种基态能量的降低,使得畸变后系统就达到了一个更加稳定的状态.文中利用群论进一步探讨了系统的频率分解,结果发现,畸变导致系统的二重简并振动态e′分解为两种非简并的振动态,它们分别具有C_2v群下的a₁与b₂对称性.系统的频率分解与基态能量的降低就意味着系统的各向同性遭到破坏而呈现出各向异性.     

B2H6分子在C2v势阱中的频率分解及其各向异性效应

依据杨-泰勒效应理论、量子理论和群论探讨了具有D3h对称性构型的B2H6分子的E  e′系统在C2v势阱中的频率分解及其各向异性现象。借助么正平移变换和标度变换计算出了杨-泰勒畸变后的系统振动频率,结果表明,畸变导致系统二重简并的振动模式e′的振动频率发生了分解,对于系统的4个C2v势阱而言,无论系统处在哪一个势阱中,畸变所导致的频率分解都是相同的;畸变同时还导致系统的振动基态能量比畸变前降低了。正是这种基态能量的降低,使得畸变后系统就达到了一个更加稳定的状态。文中利用群论进一步探讨了系统的频率分解,结果发现,畸变导致系统的二重简并振动态e′分解为两种非简并的振动态,它们分别具有C2v群下的a1与b2对称性。系统的频率分解与基态能量的降低就意味着系统的各向同性遭到破坏而呈现出各向异性。     

A new direct band gap silicon allotrope o-Si32

Silicon is a preferred material in solar cells, and most of silicon allotropes have an indirect band gap. Therefore, it is important to find new direct band gap silicon. In the present work, a new direct band gap silicon allotrope of o-Si32 is discovered. The elastic constants, elastic anisotropy, phonon spectra, and electronic structure of o-Si32 are obtained using first-principles calculations. The results show that o-Si32 is mechanically and dynamically stable and is a direct semiconductor material with a band gap of 1.261 eV.     

Giant Rashba-like spin-orbit splitting with distinct spin texture in two-dimensional heterostructures

Based on first-principles density functional theory calculation, we discover a novel form of spin-orbit (SO) splitting in two-dimensional (2D) heterostructures composed of a single Bi(111) bilayer stacking with a 2D semiconducting In₂Se₂ or a 2D ferroelectric α-In₂Se₃ layer. Such SO splitting has a Rashba-like but distinct spin texture in the valence band around the maximum, where the chirality of the spin texture reverses within the upper spin-split branch, in contrast to the conventional Rashba systems where the upper branch and lower branch have opposite chirality solely in the region below the band crossing point. The ferroelectric nature of α-In₂Se₃ further enables the tuning of the spin texture upon the reversal of the electric polarization with the application of an external electric field. Detailed analysis based on a tight-binding model reveals that such SO splitting texture results from the interplay of complex orbital characters and substrate interaction. This finding enriches the diversity of SO splitting systems and is also expected to promise for spintronic applications.     

Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study

We calculate the configurations, electronic structures, vibrational properties at the coronene/Ru(0001) interface, and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional theory calculations. The geometric structures and electronic structures of the coronene on Ru(0001) are compared with those of the graphene/Ru(0001). The results show that the coronene/Ru(0001) can be a simplified model system used to describe the interaction between graphene and ruthenium. Further calculations of the vibrational properties of coronene molecule adsorbed on Ru(0001) suggest that the phonon properties of differently corrugated regions of graphene on Ru(0001) are different. This model system is also used to investigate the selective adsorption of Pt atoms on graphene/Ru(0001). The configurations of Pt on coronene/Ru(0001) with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru(0001). This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru(0001) substrate.     

Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study

We calculate the configurations,electronic structures,vibrational properties at the coronene/Ru(0001) interface,and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional theory calculations.The geometric structures and electronic structures of the coronene on Ru(0001) are compared with those of the graphene/Ru(0001).The results show that the coronene/Ru(0001) can be a simplified model system used to describe the interaction between graphene and ruthenium.Further calculations of the vibrational properties of coronene molecule adsorbed on Ru(0001) suggest that the phonon properties of differently corrugated regions of graphene on Ru(0001) are different.This model system is also used to investigate the selective adsorption of Pt atoms on graphene/Ru(0001).The configurations of Pt on coronene/Ru(0001) with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru(0001).This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru(0001) substrate.     

First-principles study on superconductivity of the gold–indium alloy under high pressure

The superconductivity of gold–indium alloys has been investigated using first-principles calculations based on the density functional theory. At ambient pressure, the calculated superconducting transition temperature (T _c) is 0.04 μ K in pure gold, but T _c dramatically increases by substituting indium atoms for gold atoms. The gold–indium alloy having 12.5 atomic percent indium (Au_0.875In_0.125) shows T _c of 0.1 K, and Au_0.75In_0.25 marks 1.7 K. The dramatic increase in T _c owing to the alloying effect is caused by the enhancement of the electron–phonon coupling. The superconductivity of gold is predicted to be drastically weakened with increasing pressure and virtually disappear at 10 GPa, but it continues up to at least 30 GPa by the inclusion of indium atoms.     

First-principles predictions of anisotropies in elasticity and sound velocities of CsCl-type refractory intermetallics: TiTM,ZrTM and HfTM (TM = Fe,Ru, Os)

ABSTRACT

Structural properties, elastic properties, sound velocities and Debye temperatures of CsCl-type refractory TiTM, ZrTM and HfTM (TM?=?Fe, Ru, Os) intermetallics were investigated using first-principles calculations. The calculated equilibrium lattice parameters are coincided with the reported experimental and theoretical data. Based on single-crystal elastic constants, polycrystalline elastic moduli, Poisson’s ratios, sound velocities and Debye temperatures were evaluated. Anisotropies in elastic moduli of these CsCl-type intermetallics were discussed by elastic anisotropy indexes, three-dimensional surface constructions and their projections, and directional elastic modulus. The results showed that ZrFe has the highest elastic anisotropy and ZrOs presents the lowest one. Finally, sound velocities, Debye temperatures and their anisotropies were also calculated and discussed.     

Bi4Se3薄膜的声子结构及电声子相互作用的第一性原理研究

基于密度泛函微扰理论,运用第一性原理研究两种终结面的Bi₄Se₃薄膜的声子结构和电-声子相互作用.结果表明两种终结面的Bi₄Se₃薄膜体系都是动力学稳定的. Bi₄Se₃薄膜中插入的Bi₂双原子层与Bi₂Se₃五原子层的声子投影态密度并不完全匹配,这会阻碍部分声子的输运,降低热导,从而有利于提高材料的热电性能.另外,两种终结面的Bi₄Se₃薄膜的电-声子耦合系数都不太大（约0.278）,有利于制备基于室温工作的电子学器件.     

应力对硅烯上锂吸附的影响

本文采用基于密度泛函理论的第一性原理平面波赝势方法研究了双轴应力作用下锂原子吸附硅烯的结构及其稳定性. 计算结果表明,在拉应力和一定的压应力作用下,锂吸附的硅烯体系基本保持原有的结构. 而当更大的压应力作用时,硅烯产生了向锂原子方向凸起的结构变化,所得到的体系的总能也有明显地下降. 本文通过对各种应力下的硅烯声子谱的计算,分析了在压应力作用下锂吸附的硅烯结构不稳定的原因. 关键词： 硅烯 应力 第一性原理 声子谱     

非共振条件下单壁碳纳米管拉曼散射强度的计算

利用非共振情况下的键极化模型理论，对单壁碳纳米管的拉曼光谱强度进行了研究.考察了碳纳米管结构、入射光和散射光的偏振方向以及管轴的取向对散射光强度的影响.计算结果表明，光的偏振方向对拉曼散射强度影响较大，而手性对拉曼光谱的影响较小.针对碳管样品的实际情况，给出了无规取向碳管的拉曼散射光谱. 关键词： 碳纳米管 拉曼散射 声子 键极化     

Anisotropy of mechanical and thermal properties of perovskite LaYbO3: first-principles calculations

LaYbO₃ ceramic material with a perovskite structure has the advantages of a high melting point, sintering resistance and high-temperature phase stability. It is a promising candidate for a structurally and functionally integrated material. However, the anisotropy of physical properties of LaYbO₃ has rarely been studied. Herein, the anisotropy of the mechanical and thermal properties of LaYbO₃ was studied by first-principles calculations. The elastic coefficients, Young’s modulus, Poisson’s ratio and minimum thermal conductivity of LaYbO₃ were found to exhibit anisotropic characteristics. In particular, the sound velocity of the longitudinal wave was nearly twice that of the transverse wave. Especially, the minimum thermal conductivity of LaYbO₃ at high temperature was found to be as low as 0.88?W/m?K, indicating that the compound has potential for use in thermal insulation applications.     

单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了沿［001］方向单轴应变条件下Fe从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现:单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应 关键词： 相变 单轴应变 第一性原理 铁     

Theoretical investigation of ferromagnetic resonance in a ferromagnetic thin film with external stress anisotropy

We use the ferromagnetic resonance(FMR)method to study the properties of ferromagnetic thin film,in which external stress anisotropy,fourfold anisotropy and uniaxial anisotropy are considered.The analytical expressions of FMR frequency,linewidth and the imaginary part of magnetic susceptibility are obtained.Our results reveal that the FMR frequency and the imaginary part of magnetic susceptibility are distinctly enhanced,and the frequency linewidth or field linewidth are broadened due to a strong external stress anisotropy field.The hard-axis and easy-axis components of magnetization can be tuned significantly by controlling the intensity and direction of stress and the in-plane uniaxial anisotropy field.     

Calculation of off‐resonance Raman scattering intensities with parametric models

The paper reviews applications of parametric models for calculations of the Raman scattering intensity of materials with the main emphasis on the performance of the bond polarizability model. The use of the model in studies of polymers, aluminosilicates, and nanostructures is discussed and the existing sets of electro‐optical parameters as well as their transferability are analyzed. The paper highlights the interplay between the first‐principles and parametric approaches to the Raman intensity calculations and suggests further developments in this field. Copyright © 2009 John Wiley & Sons, Ltd.     

Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO： first-principles calculations

The lattice,the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by firstprinciples calculations.The results show that the lattice constants change linearly with stress.Band gaps are broadened linearly as the uniaxial compressive stress increases.The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction,and the reason for band gap of n-type ZnO changing with stress is also explained.The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy.However,when the energy is higher than 4.0 eV,the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears.There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV.The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO,which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.     

Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO:first-principles calculations

The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first-principles calculations. The results show that the lattice constants change linearly with stress. Band gaps are broadened linearly as the uniaxial compressive stress increases. The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction, and the reason for band gap of n-type ZnO changing with stress is also explained. The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy. However, when the energy is higher than 4.0 eV, the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears. There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV. The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO, which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.