Na_3Ba_2B_6O_(12)F晶体的生长及电子结构计算

在Ba_2B_5O_9Cl-NaF体系中,采用高温溶液法生长出了尺寸为7mm×5mm×3mm的透明Na_3Ba_2B_6O_(12)F晶体,并对其进行了X射线衍射(XRD)图谱和红外光谱分析;晶体的电子能带结构和态密度的理论计算结果说明Na_3Ba_2B_6O_(12)F化合物的间接带隙大小为4.646eV,吸收系数计算结果表明其紫外吸收边为4.654eV。

电子结构计算方法研究进展

电子结构方法是化学物理研究中的一个重要的研究领域。电子结构方法普遍被用来计算分子和固体材料的各种物理和化学性质,并在理解各种化学反应机理方面有着重要的基础地位。改进现有方法、发展新的电子结构方法一直是该领域的研究热点。分析和讨论了电子结构计算方法特别是基于波函数的低标度电子结构方法研究的最新进展;报告了最近在定域关联方法的发展及其在有机光电材料理论研究的应用方面所作的工作,结果表明,定域关联方法可以在大幅度降低计算代价的同时保证计算精度,是一种很有前途的实现低标度电子结构方法的途径。

化学反应机制的电子结构计算和动力学模拟——北京师范大学的量子化学

在北京师范大学120周年校庆暨化学学科建立110周年之际,本文将结合量子化学群体的研究工作,概要介绍化学反应理论与机制的研究进展.一方面简要回顾化学键理论和分子轨道自洽场计算,重点关注热化学反应途径、能量分解和价轨道赝势从头算等;另一方面围绕激发态电子结构计算和光化学反应机制,探究其核心科学问题,即多态交叉和非绝热动力学.并对量子计算机时代的量子化学的发展前景进行了展望.

功能氧化物薄膜界面结构的理论探索

最新的电子结构计算和现代合成技术的融合在搜索和发现氧化物薄膜和异质结构的新功能中是不可缺少的。理论计算能在薄膜合成之前精确预测其结构和性能,从而指导科研人员寻找具有特定目标功能的氧化物材料。理论研究能分离和解耦实验中不可避免的同时出现的各种参数如外延应变、界面化学和缺陷分布的影响,它们能够提供对材料新性能的物理机制的理解。回顾了电子结构计算在预测和发现钙钛矿氧化物新材料界面结构及性能方面的最新进展,探讨了当前理论研究中存在的一些问题,期待这些问题的提出及解决能加深对界面诱导的材料性能的理解。

VaspCZ：一个提高效率的VASP计算辅助程序

VASP(Vienna Ab-initio Simulation Package)是基于密度泛函理论的通用材料计算模拟软件。随着高性能计算平台的广泛使用和高通量计算的兴起,VASP计算任务的复杂性和数据量也大幅度提升。为了提高材料理论计算的方便程度,减少大量重复的指令和结果检查的复杂性,本文提供了一个基于Python语言的VASP计算辅助程序VaspCZ,能够大幅提高研究者的科研效率。该程序包含软件部分和API部分,软件部分提供了命令行用户界面,基于基本的Linux命令即可一键完成VASP计算的相关操作,为无编程语言基础的研究人员提供了便利。应用程序接口部分服务于具有Python语言基础的研究者,提供了底层库,使得自定义计算(如高通量计算、编写高级应用等)更为简单快捷。本程序包可以显著提高VASP的计算效率,并已经通过Github开源项目公开,提供了详细的使用文档、使用示例和API接口,有望能为广大材料理论研究者提供便利。

有机-无机杂化钙钛矿(C_4H_9NH_3)_2PbBr_4的第一原理计算研究

采用基于密度泛函理论的第一原理计算方法研究了二维(C_4H_9NH_3)_2PbBr_4单层结构的晶体结构和电子结构特性;通过进一步分析其化学成键和轨道特性,研究了光吸收性质.此外,还研究了外加垂直电场对其电子结构的影响,结果表明这种材料存在明显的电场驱动能隙调制效应,半导体能隙在外电场大于0.45 V/A时关闭.

Mg-Zn-Ca合金中AB_2型金属间化合物电子结构和弹性性质的第一性原理计算

通过基于密度泛函理论的第一性原理计算方法,对Mg_2Sn,Mg_2Ca和MgZn_2的结构稳定性、电子结构和弹性性质进行了计算,计算所得晶格参数与实验值和文献计算值吻合.合金形成热和结合能的计算结果表明,Mg_2Sn具有最强的合金形成能力和结构稳定性.通过对Mg_2Sn,Mg_2Ca和MgZn_2的电子态密度(DOS)和差分电荷密度进行计算,分析了其结构稳定性和弹性性质的机制.计算了Mg_2Sn,Mg_2Ca和MgZn_2的弹性常数,推导了体模量B_u,剪切模量G,Young's模量E和Poisson比v的数值,结果表明,Mg_2Sn为脆性相,Mg_2Ca和MgZn_2为延性相,Mg_2Sn的刚度最大,MgZn_2的塑性最好.

二苯多烯分子的光物理性质与共轭长度的关系

应用无辐射跃迁理论,结合密度泛函理论,研究了共轭多烯体系光物理性质随共轭长度变化的规律.结果表明,辐射跃迁速率与共轭长度几乎无关,但无辐射跃迁速率随链长而增加.这是因为当共轭链增长时,振子强度增加,跃迁能减小,从而对辐射跃迁速率相抵消,而在无辐射跃迁过程中,能隙规则起到主导作用.

插层三元铁硒超导体的电子结构和磁性质的理论研究

最近发现的插层三元铁硒超导体AyFexSe2(A=K,Rb,Cs和/或Tl)显示诸多新颖现象.为了澄清这些现象,作者分别计算了没有铁空位的基于完整四方FeSe层的AFe2Se2,含有四分之一铁空位的4×2或2×2超结构的AFe1.5Se2,以及含有五分之一铁空位的槡5×槡5超结构的A0.8Fe1.6Se2三种情况下的电子结构和相应的磁构型,发现AFe2Se2是双共线反铁磁的半金属,而AFe1.5Se2和A0.8Fe1.6Se2则是分别具有数十和数百毫电子伏特能隙的反铁磁半导体,并分别处于共线反铁磁长程序和区块化棋盘反铁磁长程序中.作者还分析和讨论了AyFexSe2的这些基本电子结构可能对超导性质的影响.

Computation of Diffusion Activation Energies of C, N in γFe

A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

A first-principles study on electronic structure and elastic properties of Al_4Sr, Mg_2Sr and Mg_(23)Sr_6 phases

The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

Nb原子链的结构稳定性和电子性质

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原子链的结构稳定性和电子结构性质.计算表明,Nb原子可以形成线性链,平面之字形,二聚化以及梯子形等一系列的一维链式结构.结果也显示,其中之字形结构最为稳定,其他结构均为亚稳的.通过第一性原理计算的电子结构和Jahn-Teller效应,讨论了这些结构的相对稳定性以及各链式结构的电子能带、态密度和电荷密度等性质.

First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO_3

The electronic structure,including band structure,density of states （DOS）, and partial density of states of SrTi1-xSbxO3 with x = 0,0. 125,0.25,and 0.33 is calculated from the first principles of plane wave ultra-soft pseudo-potential technology based on density function theory. The calculated results reveal that due to the electron doping,the Fermi level moves into the conduction bands for SrTi1-xSbxO3 with x = 0. 125 and the system shows metallic behavior. In addition, the DOS moves towards low energy and the optical band gap is broadened. The wide band gap and the low density of the states in the conduction band result in the transparency of the films.

First-principles investigations of structural, mechanical, electronic and optical properties of U_3Si_2-type AlSc_2Si_2 under high pressure

The structural, elastic, electronic and optical properties for U3Si2-type AlSc2Si2 compound under pressure were systematically investigated by using the first-principles calculations. The values of elastic constants and elastic moduli indicate that AlSc2Si2 keeps mechanical stability under high pressure. The mechanical properties of AISc2Si2 are compared with those of Al3Sc. The results indicate that AlSc2Si2 is harder than AI3Sc. Anisotropic constant AU and 3D curved surface of elastic moduli predict that AISc2Si2 is obviously anisotropic under pressure. The electronic structure of AlSc2Si2 exhibits metallic character and the metallicity decreases with the elevated pressure. In addition, optical properties as a function of pressure were calculated and analyzed. The present work provides theoretical support for further experimental work and industrial applications.

Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru（terpy）（phen）X]＋ Complexes

The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru（II） complexes [Ru（terpy）（phen）X]＋ （terpy=2,2＇,6＇,2″-terpyridine, phen=l,10-phenanthroline, and X=-C-=CH （1）, X=Cl （2）, X-CN （3）） were investigated theoretically using the density functional theory method. The ground and excited state geometries have been fully optimized at the B3LYP/LanL2DZ and UB3LYP/LanL2DZ levels, respectively. The absorption and emission spectra of the com- plexes in CHaCN solutions were calculated by time-dependent density functional theory with the PCM solvent model. The calculated bond lengths of Ru-C, Ru-N, and Ru-Cl in the ground state agree well with the corresponding experimental results. The highest occupied molecular orbital were dominantly localized on the Ru atom and monodentate X ligand for 1 and 2, Ru atom and terpy ligand for a, while the lowest unoccupied molecular orbital were π＊（terpy） type orbital. Therefore, the lowest-energy absorptions of 1 and 2 at 688 and 631 nln are attributed to a dyz （Ru）＋Tr/p（X）--π＊ （terpy） transition with MLCT/XLCT （metal-to-ligand charge transfer/X ligand to terpy ligand charge transfer） character, whereas that of 3 at 529 nm is related to a dyz （Ru）＋π（terpy）-π＊ （terpy） transition with MLCT and ILCT transition character. The calculated phosphorescence of three complexes at 1011 nm （1）, 913 nm （2）, and 838 nm （3） have similar transition properties to that of the lowest-lying absorption. It is shown that the lowest lying absorptions and emissions transition character of these Ru（II） complexes can be tuned by changing the electron-withdrawing ability of the monodentate ligand.

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys

The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.

强关联多电子体系的优化模型与算法

在电子结构计算领域,Kohn-Sham方程是最为广泛使用的数学模型之一.然而,由于现有的交换关联能近似仍存在缺陷,Kohn-Sham方程无法较好地描述强关联多电子体系.近年来,有学者从密度泛函理论的强相关极限出发,提出了严格关联电子能量的优化模型.该模型有望弥补Kohn-Sham方程的缺陷,从而拓宽密度泛函理论的应用面.由于在该模型中存在维数灾难,近年来,它的一些低维转化模型陆续被提出.在本文中,我们将介绍严格关联电子能量的优化模型、它的研究重点以及现有的一些低维转化模型.我们也将介绍这些转化模型的数值求解方法,并探讨未来的研究方向.

Structural Stabilities and Electronic Structures of Ga Atomic Chains

The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.

ab initio CALCULATION FOR THE ELECTRONIC STRUCTURE OF GaAs/Al_xGa_(1-x) As SUPERLATTICES: CONJUGATE GRADIENT APPROACH

The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.