VC的力学性能及电子结构的第一原理研究

为了解VC的本征特性,本文采用第一原理计算的方法对VC晶体的力学性能和电子结构进行了研究。本文利用三种特殊应变计算了VC的弹性常数,推导出其力学常量及断裂强度;并根据电荷密度图、能带图和态密度图对VC的基本键合情况进行了研究。本研究表明VC具有高的弹性模量,延展性与TiC类似,刚度及断裂强度也较高;VC中的化学键可以归为共价键为主,兼有金属性、离子性的混合键。     

VC的力学性能及电子结构的第一原理研究

为了解VC的本征特性，本文采用第一原理计算的方法对VC晶体的力学性能和电子结构进行了研究。本文利用三种特殊应变计算了VC的弹性常数，推导出其力学常量及断裂强度；并根据电荷密度图、能带图和态密度图对VC的基本键合情况进行了研究。本研究表明VC具有高的弹性模量，延展性与TiC类似，刚度及断裂强度也较高；VC中的化学键可以归为共价键为主，兼有金属性、离子性的混合键。     

二维硼氮在过渡金属表面成核过程的第一性原理研究

二维硼氮成功地应用于构筑石墨烯纳米器件,然而其生长机制仍未受到充分的探究.本文使用基于密度泛函理论的计算方法,发现与镍（111）面相比,铜（111）表面更适用于作为二维硼氮生长的衬底.并且,随着硼氮原子的对数增加,其结构由一维的链状向二维的环状演变的过程.计算结果显示,这一结构相变发生在硼氮原子对数为5对时,二维环状结构随着硼氮原子对数的增加而趋于稳定.这一发现将有助于实验上更好地控制二维硼氮的生长过程.     

ZnO材料电子结构的第一性原理计算研究*

本文采用基于密度泛函理论的第一性原理平面波赝势法,研究了ZnO的纤锌矿结构、类石墨结构、闪锌矿结构和氯化钠结构的电子结构。结果表明：ZnO的纤锌矿结构是这四种结构中最稳定的结构;ZnO是一个离子性较强而共价键较弱的混合键金属氧化物半导体材料;ZnO的氯化钠结构是典型的间接带隙能带结构,其余均是直接带隙半导体能带结构。     

Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study

The first principles calculations based on density functional theory (DFT) are employed to investigate the mechanical properties and electronic structure of N and Ta doped TiC. The result shows that the co-doping of nitrogen and tantalum dilates the lattice constant and improves the stability of TiC. Nitrogen and tantalum can significantly enhance the elastic constants and elastic moduli of TiC. The results of B/G and C₁₂-C₄₄ indicate tantalum can markedly increase the ductility of TiC. The electronic structure is calculated to describe the bonding characteristic, which revealed the strong hybridization between C-p and Ta-d and between N-p and Ti-d. The hardnessis is estimated by a semi-empirical model that is based on the Mulliken overlap population and bond length. While the weakest bond takes determinative role of the hardness of materials, the addition of Ta sharply reduces the hardness of TiC.     

First-Principles Calculations of the AS,, Electronic Structures

The changes in the GaAs electronic structure due to the arsenic-antisite defect have been calculated by using LDF-LMTO-ASA method to a D_2d-symmetry-supercell ( Ga₁₅As₁₇□₃₂)c,o ntains 15 gallium atoms, 17 arsenic atoms and 32 empty spheres. The results show that the central AsGa atom is antibonding with its nearest neighbor arsenic atoms and therefore induces gap states in GaAs. The gap states are composed of A₁-like state and T₂-like state. The bonding properties of gap states have been analyzed in detail by using density of states (DOS) and combined coefficients of wavefunctions. Our results of E_A1 =E_v+0.70 eV and= E_T2+1.07eV are in good agreement with experiments as well as previous calculation results obtained by other self-consistent methods.     

A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes

Within the framework of density functional theory calculations,the structural,vibrational,and electronic properties of Zr_(n )C_(n-1)(n=2,3,and 4)and their functionalized MXenes have been investigated.We find that the most stable configurations for Zr-C MXene are the ones that the terminal groups F,O,and OH locate on the common hollow site of the superficial Zr layer and its adjacent C layer.F and OH-terminated Zr_3C_(2 )and Zr_4C_(3 )have small imaginary acoustic phonon branches aroundΓpoint while the others have no negative phonon modes.The pristine MXenes(Zr_2C,Zr_3C_(2 )and Zr_4C_3)are all metallic with large DOS contributed by the Zr atom at the Fermi energy.When functionalized by F,O and OH,new hybridization states appear and the DOS at the Fermi level are reduced.Moreover,we find that their metallic characteristic increases with an increase in n.For(Zr_(n )C_(n-1))O_2,Zr_2CO_(2 )is a semiconductor,Zr_3C_2O_(2 )is a semimetal,and Zr_4C_3O_(2 )becomes a metal.     

畸形钙钛矿DyMnO3电子结构与光学性质的第一性原理研究

基于密度泛函理论的广义梯度近似对畸形钙钛矿DyMnO₃的基态电子结构及光学性质进行计算和分析.结果表明优化的晶体结构参数与实验结果相符合,DyMnO₃具有非间接带隙大小为0.91 eV的能带结构,结合态密度分析了各元素价电子态的分布.计算分析包括介电常数,吸收系数,反射率等光学性质.     

Effects of H on Electronic Structure and Ideal Tensile Strength of W: A First-Principles Calculation

We investigate the structure, energetics, and the ideal tensile strength of tungsten （W） with hydrogen （H） using a first-principles method. Both density of states （DOS） and the electron localization function （ELF） reveal the underlying physical mechanism that the tetrahedral interstitial H is the most energetically favorable. The firstprinciples computational tensile test （FPCTT） shows that the ideal tensile strength is 29.1 GPa at the strain of 14% along the [001] direction for the intrinsic W, while it decreases to 27.1 GPa at the strain of 12% when one impurity H atom is embedded into the bulk W. These results provide a useful reference to understand W as a plasma facing material in the nuclear fusion Tokamak.     

AZO(ZnO:A1)电子结构与光学性质的第一性原理计算

计算了不同Al掺杂浓度下ZnO体系电子结构和光学属性.分析了掺杂对AZO(ZnO:A1)晶体结构、能带、态密度、光学性质的影响.所有计算都是基于密度泛函理论框架下的第一原理平面波赝势方法.计算结果表明:Al掺杂ZnO在导带底引入了大量由掺杂原子贡献的导电载流子,明显提高了体系的电导率.费米能级进入导带.同时,光学性质的计算表明光学带隙明显展宽,且向低能方向漂移;AZO透明导电材料的光学透过率在可见光范围内高达85%,紫外吸收限随着掺杂浓度的增加而发生蓝移.所有计算表明AzO材料可作为优良的透明导电薄膜材料.     

Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes： A First-Principles Study

Using density functional theory, we study high hydrogenated zigzag single-walled carbon nanotubes from （7,0） to （11,0）. Two structure transitions are classified： type A is a metallic transition and type B is a ＂semiconductive transition＂ according to the energy band structure. The charge density transforms only at the C-C bonds without hydrogenated sites. The sp^3 hybridization is mainly enhanced for all the C-C bonds in the vertical axial direction for type-A configurations, and the sp^3 hybridization mainly increases for all C-C bonds along the axial direction for the type-B case.     

Pair Tunneling through Single Molecules

By a polaronic energy shift, the effective charging energy of molecules can become negative, favoring ground states with even numbers of electrons. Here we show that charge transport through such molecules near ground-state degeneracies is dominated by tunneling of electron pairs which coexists with (featureless) single-electron cotunneling. Because of the restricted phase space for pair tunneling, the current-voltage characteristics exhibit striking differences from the conventional Coulomb blockade. In asymmetric junctions, pair tunneling can be used for gate-controlled current rectification and switching.     

Nonlinear Electronic Transport Equations for Tunneling Superlattices

We present a nonlinear electronic transport theory for a tunneling superlattice which is composed of interacting electrons with impurity and phonon scatterings. The theory is based on the Lei-Ting balance-equation method and a newly developed matrix separation technique for the density-correlation-function. Taking account of the overlap of the wave-functions between adjacent wells, the nonlinear dc resistivity in a transverse strong electric field is explicitly expressed in terms of the matrixdensity- correlation-function, which can be straightforwardly calculated in RPA as long as the single well wave function is given.     

ZnO电子结构与光学性质的第一性原理计算

计算了ZnO电子结构和光学线性响应函数,从理论上给出了ZnO材料电子结构与光学性质的关系。所有计算都是基于密度泛函理论框架下的第一性原理平面波超软赝势方法。利用精确计算的能带结构和态密度分析了带间跃迁占主导地位的ZnO材料的介电函数、反射谱、反射率以及消光率,理论结果与实验符合甚佳,为ZnO光电材料的设计与应用提供了理论依据。同时,计算结果也为精确监测和控制ZnO材料的生长过程提供了可能性。     

First-Principles Investigation of Structural,Electronic, and Optical Response of SnZrO3 with Al Inclusion for Optoelectronic Applications

Physics of the Solid State - In this study, the first-principles calculation which is grounded on the density functional theory is employed to conclude the structural, optical, and electronic...     

Tunneling through bridges: Bohmian non-locality from higher-derivative gravity

A classical origin for the Bohmian quantum potential, as that potential term arises in the quantum mechanical treatment of black holes and Einstein–Rosen (ER) bridges, can be based on 4th-order extensions of Einstein's equations. The required 4th-order extension of general relativity is given by adding quadratic curvature terms with coefficients that maintain a fixed ratio, as their magnitudes approach zero, with classical general relativity as a singular limit. If entangled particles are connected by a Planck-width ER bridge, as conjectured by Maldacena and Susskind, then a connection by a traversable Planck-scale wormhole, allowed in 4th-order gravity, describes such entanglement in the ontological interpretation. It is hypothesized that higher-derivative gravity can account for the nonlocal part of the quantum potential generally.     

Tunneling through a disordered potential barrier

Tunnelling through a weakly disordered potential barrier is studied analytically. A perturbative approach is developed to calculate all statistical moments of the tunnelling transmission coefficient, and its probability distribution function. It is shown that on average disorder enhances the tunnelling conductance, resistance, and the coherent component of the transmitted field.On leave from the Institute of Low-Temperature Physics and Engineering, Kharkov 310164, Ukraine.     

First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO

The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our culated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.     

用第一性原理研究掺钴碲化锌的电子结构和光学性质

采用基于密度泛函理论的第一性原理，对Zn（1-x）CoxTe基态的能量、几何结构、电子结构和光学性质等进行了系统的研究．几何结构研究对晶格参量进行了优化计算，Co原子掺入ZnTe后晶格常量减小，晶格发生局部畸变；电子结构的研究表明，Co3d电子的引入导致带隙宽度变窄；计算了Zn（1-x）CoxTe的光学性质，给出了其吸收系数及介电函数的实部ε1、虚部ε2．掺Co导致吸收峰在长波区域减弱且进一步向长波方向扩展．