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。     

Theoretical Investigation of Exchange Bias in Compensated Cases

The exchange bias （EB） of the ferromagnetic （FM）/antiferromagnetic （AFM） bilayers in a compensated case is studied by use of the many-body Green＇s function method of quantum statistical theory. The so-called compensated case is that there is no net magnetization on the AFM side of the interface. Our conclusion is that the EB in this case is primarily from the asymmetry of the interracial exchange coupling strengths between the FM and the two sublattices of the AFM. The effects of the layer thickness, temperature and the interracial coupling strength oi2 the exchange bias HE are investigated. The dependence of HE on the FM layer thickness and temperature is qualitatively in agreement with experimental results. HE is nearly inversely proportional to FM thickness. When temperature varies, both HE and He decrease with temperature increasing. The anisotropy of the FM layer only slightly influence He, but does not influence HE.     

三嗪基热活化延迟荧光发射体的第一性原理研究

Three kinds of triazine based organic molecules designed for thermally activated delayed fluorescence (TADF) emitters are investigated by first-principles calculations. An optimal Hartree-Fork (HF) method is adopted for the calculation of energy gap between the first singlet state (S1) and the first triplet state (T1). The natural transition orbital, the electronhole (e-h) distribution and the e-h overlap diagram indicate that the S1 states for the three systems include both charge-transfer and some localized excitation component. Further quantitative analysis of the excitation property is performed by introducing the index Δr and the integral of e-h overlap S. It is found that symmetric geometry is a necessary condition for TADF emitters, which can provide more delocalized transition orbitals and consequently a small S1-T1 energy gap. Artful inserting aromatic groups between donors and acceptors can significantly enhance the oscillator strength. Finally, the energy state structures calculated with the optimal HF method is presented, which can provide basis for the study of the dynamics of excited states.     

光纤陀螺温度补偿方案研究

从理论上分析了光纤陀螺敏感环的热致非互易相位噪声,建立了光纤环温度分布模型。针对四种通常的光纤敏感环绕制方法（ＺＹＬ,ＳＹＭ,ＤＩＰ,ＱＵＡ）对于由外界环境温度变动所引起的光纤陀螺零位漂移进行了数值模拟与比较,并给出了对应于外界环境温度变化过程中的光纤陀螺零位漂移补偿方案。     

Sb_xBi_(2-x)Ti_4O_(11)体系的拉曼光谱及软模行为研究

本文合成出了系列样品Sb_xBi_(2-x)Ti_4O_(11),得到了它们在常温常压下的拉曼光谱。实验结果发现:体系在x=0.4和1.2处经历了两次相转变,且相变与“软模”随Sb~(+3)的浓度变化有关。     

First-Principles Calculation on Geometric,Electronic and Optical Properties of Fully Fluorinated Stanene:a Large-Gap Quantum Spin Hall Insulator

The searches for large-gap quantum spin Hah insuiators are important for both practical and fundamental interests.In this work,we present a theoretical observation of the twordimensional fully fluorinated stanene(SnF) by means of density functional theory.Remarkably,a significant spin-orbit coupling is observed for the SnF monolayer in the valence band at the Γ point,with a considerable indirect band gap of 278 meV.The direct gap of the SnF monolayer is at the Γ point,which is slightly larger by as much as 381 meV.In addition,the elastic modulus of the SnF monolayer is about 20 J/m~2,which is comparable with the in-plane stiffness of black phosphorus monolayer along the x-direction(~28.94 J/m~2).Finally,the optical properties of stanene,SnF monolayer and stanene/SnF bilayer are calculated,in which the stanene/SnF bilayer is supposed to be an attractive sunlight absorber.     

掺杂对2H-MoTe2光电特性影响的第一性原理研究

MoTe₂是一种非空间反演对称性半导体,由线性偏振光照射,在无偏压条件下可以直接产生光电流,但是非常微弱.掺杂可以改变电子能带结构和降低空间反演对称性,从而有效的增强光电流.本文基于非平衡格林函数-密度泛函理论,采用第一性原理,计算了本征、Nb掺杂、Ti掺杂和W掺杂2H-MoTe₂的能带结构、透射谱和光电流.能带结构表明：Nb掺杂使半导体2H-MoTe₂能带穿越费米能级,转变为金属特性;Ti和W掺杂减小了2H-MoTe₂的带隙,能带没有穿越费米能级,依然为半导体.掺杂都降低2H-MoTe₂的反演对称对称性,从本征的D_3h转变为C_s.从而在线偏振光的照射下可以有效的提高2H-MoTe₂的光电流.同时,发现掺杂可以提高单层2H-MoTe₂在低光子能量下的消光比,如Nb和Ti掺杂单层2H-MoTe₂分别在光子能量1.1 eV和1.2 eV处取得39.48和28.48的高消光比...     

新型石墨插层化合物HfC2结构与性质的第一性原理研究

在高压下,预测一种新型石墨插层化合物HfC₂.采用第一性原理方法对其在0 GPa下的结构和性质进行研究,分别采用GGA-PBESOL、GGA-PW91和LDA方法进行结构优化,得到的晶体学数据基本相同.弹性常数和声子谱计算证实其力学和晶格动力学稳定性,表明HfC₂在0 GPa下能够稳定存在.采用GGA-PBESOL方法计算得到HfC₂的体模量和剪切模量达到265 GPa和118 GPa,Pugh比k<0.57,是一种具有高体模量的韧性材料.HfC₂存在C-C、Hf-C共价作用,且具有金属特性和特殊层状结构,是其具有高体模量和韧性的原因.最后,对HfC₂在0~500 GPa内的键长、体模量、剪切模量、k值等进行研究,探索其力学性质随压力变化的规律.     

第一性原理研究Co2MnSi和Co2MnGe半金属与磁性的稳定性

基于广义梯度近似密度泛函和全势能线性缀加平面波方法,对Co2MnSi和Co2MnGe在晶格常数发生变化的情况下进行电子结构和磁矩的自旋极化计算,得到了它们的自旋态密度分布以及总磁矩和各原子磁矩。计算结果的分析表明：（1）Co2MnSi 和Co2MnGe具有半金属性质;（2）晶格常数的改变分别为-5%~ 4%和-6%~1%时,Co2MnSi 和 Co2MnGe仍保持稳定的半金属质性;（3）Co2MnSi 和Co2MnGe的总磁矩为5.00µB/formula。总磁矩主要来源于Mn和Co的原子磁矩,Si和Ge的原子磁矩对总磁矩的贡献极小而且为负值。（4）Co2MnSi 和 Co2MnGe的晶格常数变化分别为-6% ~ 6%和-7%~ 4%时,虽然各原子磁矩都发生了变化,但是它们总磁矩稳定于5.00µB/formula.     

第一性原理研究Co2MnSi和Co2MnGe半金属与磁性的稳定性

基于广义梯度近似密度泛函和全势能线性缀加平面波方法,对Co2MnSi和Co2MnGe在晶格常数发生变化的情况下进行电子结构和磁矩的自旋极化计算,得到了它们的自旋态密度分布以及总磁矩和各原子磁矩。计算结果的分析表明：（1）Co2MnSi 和Co2MnGe具有半金属性质;（2）晶格常数的改变分别为-5%~ 4%和-6%~1%时,Co2MnSi 和 Co2MnGe仍保持稳定的半金属质性;（3）Co2MnSi 和Co2MnGe的总磁矩为5.00µB/formula。总磁矩主要来源于Mn和Co的原子磁矩,Si和Ge的原子磁矩对总磁矩的贡献极小而且为负值。（4）Co2MnSi 和 Co2MnGe的晶格常数变化分别为-6% ~ 6%和-7%~ 4%时,虽然各原子磁矩都发生了变化,但是它们总磁矩稳定于5.00µB/formula.     

Theoretical study of the effects of vacancy and oxygen impurity on Ti_2GaC

This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti2GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy,oxygen substitution, and the interstitial on the electronic properties of Ti2GaC are also discussed in light of the density of states and the electron charge density.     

Investigation on the Self-nucleation Behavior of Controlled-rheology Polypropylene

Self-nucleation (SN) behavior is one of the most fascinating behaviors of semicrystalline polymers; it is of great scientific and practical importance. In this study, the crystallization and melting behavior of a series of controlled-rheology polypropylene (CRPP) with different molecular weights were studied by differential scanning calorimetry (DSC) scanning and successive self-nucleation and annealing (SSA) fractionation, and their self-nucleation behavior was studied according to the conventional SN measurement, in order to provide a new understanding on the relationship between the molecular weight and the SN behavior of polymers. The results of DSC scanning and SSA fractionation showed that the decrease of molecular weight led to higher molecular chains mobility, making the crystallization temperature higher and the crystalliation peak narrower; in addition, it significantly restrained the formation of thick lamellae. The results of SN measurements showed that both the upper and lower temperatures of the samples decreased as the molecular weight decreased, which was suggested to be closely related to the reduction of the formation of thick lamellae. The related mechanism is discussed, and it was found that the key parameter determining the occurrence of SN and annealing of CRPP was the ability to form thick lamellae with high melting point, which might be related to the ability for ordered structures to persist at high temperature.     

The Ferrimagnetic Mixed Spin-1/2 and Spin-1 Ising System on Layered Honeycomb Lattice

A mixed spin-1/2 and spin-1 Ising ferrimagnet with a layered honeycomb structure is studied within the framework of an effective-field theory with correlations. The effect of interlayer interactions and a single-ion anisotropy on the existence of the compensation temperature and tricritical point is investigated. In particular, it is pointed out that the tricritical point may be only possible if interlayer interactions are nonzero.     

First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature

First-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young’s modulus E of nickel silicides (i.e., β-Ni₃Si, δ-Ni₂Si, θ-Ni₂Si, ε-NiSi, and θ-Ni₂Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni₂Si and θ-Ni₂Si, when the stress is applied, while that for β-Ni₃Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni₃Si > δ-Ni₂Si > θ-Ni₂Si > ε-NiSi > θ-Ni₂Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ε-NiSi > β-Ni₃Si > δ-Ni₂Si > θ-Ni₂Si > θ-Ni₂Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C _p of nickel silicides are proportional to T³ at low temperature, subsequently, αV and C _p show modest linear change at high temperature, whereas C_v obeys the Dulong-Petit limit. In addition, β-Ni₃Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel–silicon alloys.

     

A First-Principles Investigation of the Structural and Magnetic Stability of Fe/GaAs(001)

The electronic properties of the interface of Fe/GaAs(001) have been investigated by using first-principles and molecular-dynamics techniques. While the ground state is ferromagnetic for all structures considered, a ferrimagnetic spin structure is found to be very close in energy (<1 meV). The observed lowering of the magnetic moments when relaxing the atomic positions is believed to be connected to this close in energy lying metamagnetic state. On the other hand, the magnetic moments of the Fe atoms at the interface are large, which can be explained by the bulk-like behavior of the density ot states of interface atoms.     

First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2

The electronic structures of Ag-doped rutile and anatase Ti02 are studied by first-principles band calculations based on density functional theory with the full-potential linearized-augmented-plane-wave method. New occupied bands are found between the band gaps of both Ag-doped rutile and anatase TiO2. The formation of these new bands can be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption.     

First-Principles Study of Defects in CuGaO2

Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO₂. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO₂. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO₂. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO₂.     

反Heusler合金Ti_2Ru_(1-x)Fe_xSn半金属磁性的第一性原理研究

本文基于第一性原理,通过对反Heusler合金Ti_2RuSn的Y位进行Fe元素掺杂,来探究其掺杂前后的相关特性及掺杂机理,以便寻求半金属性更稳定的Heusler合金材料,为后续相关理论研究及实验提供一定参考.在掺杂过程中随着Fe元素掺杂浓度的增加,反Heusler合金Ti_2RuSn的半金属性并未受到破坏,其带隙反而随掺杂浓度逐渐变宽,从未掺前的0.451 eV展宽到了全掺杂的0.711 eV.为分析掺杂体系的稳定性,我们计算了它们相对于理想反Heusler合金Ti_2RuSn块体的形成能,结果表明,对反Heusler合金Ti_2RuSn的Y位进行Fe元素掺杂可以展宽其带隙,并且掺杂浓度越低,体系相对较容易形成.     

立方晶相HfO2电子结构与光学性质的第一性原理计算

利用密度泛函理论框架下的第一性原理平面波超软赝势方法计算了立方晶相二氧化铪(c-HfO2)的电子结构,得到了c-HfO2的总念密度、分波态密度和能带结构.经带隙校正后,计算了c-HfO2的光学线性响应函数随光子能最的变化关系,包括复介电函数,反射率、复折射率以及光学吸收系数,并从理论上给出了c-HfO2材料光学性 质与电子结构的关系.经比较发现,对c-HfO2的电子结构和光学性质的计算结果与已有的实验数据和其它理论研究吻合得较好,从而为c-HfO2光电材料的设计与应用提供了理论依据.同时,计算结果也表明采用密度泛函理论的广义梯度近似来计算和预测c-HfO2材料的电子结构和光学性质是比较可靠的.