First-principle study on optical properties of N-La-codoped anatase TiO

The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide (TiO2) are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory (DFT). The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2 , a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.     

Elastic,electronic and thermal properties of topological insulator SmB6: first-principles calculations

Abstract

The pressure dependence of the structural, elastic, electronic and thermal properties of Kondo insulator SmB₆ have been systematically studied by density functional theory combined with the quasi-harmonic Debye model. The calculated structure at zero pressure is in good agreement with the available experimental results at low temperature. The obtained elastic constants, bulk modulus and shear modulus indicate that SmB₆ is mechanically stable and behaves in a brittle manner under the applied pressure 0–20 GPa, consistent with available experimental data. In addition, the elastic-relevant properties, Young’s modulus and the Poisson ratio manifest that increasing pressure results in an enhancement in the stiffness of the compound. It is found that unlike temperature, pressure has little effect on the heat capacity of SmB_6. What more important is that we observed an insulator to metal phase transition at about 5.5 GPa through the disappearance of the band gap, well consistent with the experimental data. This transition has little effect on the physical properties of SmB₆.     

Sn-Al合金作为锂电池负极材料的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法计算了不同Al含量的固溶体Sn-Al合金的总能量与电子结构,得到Sn0.7Al0.3合金比例最适合用于锂离子电池Sn基合金材料,并对Sn0.7Al0.3合金嵌锂后的各种物理性质和电化学性质进行了理论计算,发现该固溶体合金相具有较稳定的电化学嵌锂电位和良好的充放电循环性能.同时采用磁控溅射制备了该合金薄膜材料,测试结果与理论计算具有较好的一致性.     

氢分子在Mg2Ni(010)面的吸附与分解

本文采用基于密度泛函理论(DFT)的第一原理赝势平面波(PW-PP)方法,对氢分子在Mg2Ni(010)面的吸附与分解进行了研究,我们发现氢分子以Hor1的方式吸附在表面层Ni原子的顶位时吸附能最高,为0.6769eV,这表明氢分子最可能以Hor1的方式吸附在表面层Ni原子的顶位,此时氢分子跟表面的距离( )和氢分子的键长( )分别为1.6286Å和0.9174Å. 在分子吸附的基础上计算了氢分子沿着选取的反应路径分解时的反应势垒,发现要使氢分子分解需要0.2778eV的活化能,而氢分子分解时的吸附能为0.8390eV,分解后两个氢原子的距离为3.1712Å. 在分子吸附和分解吸附时氢原子跟正下方的Ni原子都有较强的相互作用,氢原子所得到的电子主要来自氢分子正下方的Ni原子.     

Pb-Mg-Al合金腐蚀机理的电子理论研究

为了了解Pb-Mg-Al合金腐蚀的物理本质, 本文采用基于第一性原理的赝势平面波方法系统地计算了Pb-Mg-Al合金中各物相的结合能、费米能级和局域态密度等电子结构参数, 分析了合金的电化学腐蚀机理. 计算结果表明：Pb-Mg-Al合金中各主要组成物相稳定性大小关系为 Mg₁₇Al₁₂>Mg₂Pb>Mg;Mg,Mg₂Pb和Mg₁₇Al₁₂的费米能级存在E_f(Mg)>E_f(Mg₂Pb)>E_f(Mg₁₇Al₁₂)的关系, 说明Mg最容易失去电子, Mg₂Pb次之, Mg₁₇Al₁₂最难;局域态密度表明, 在同样的外界条件下, 体系中Mg相和Mg₂Pb相对于Mg₁₇Al₁₂均处于不稳定的状态, 容易失去电子, 即容易发生腐蚀. Pb-Mg-Al合金体系中不同物相的费米能级差构成了电化学腐蚀的电动势, 导致电子从费米能级高的Mg相和Mg₂Pb相流向费米能级低的Mg₁₇Al₁₂相, 使Pb-Mg-Al合金发生腐蚀.     

FeAl(B2) 合金La, Ac, Sc 和 Y 元素微合金化的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法, 研究了稀土元素(La, Ac, Sc 和 Y) 微合金化对FeAl (B2) 有序金属间化合物合金晶体结构、 弹性和电子性能的影响. 计算结果表明: 稀土元素Y 易于取代Fe位, 而Sc, La和Ac易于取代Al位, 其中Ac元素的加入使晶格点阵发生最大的变形. 弹性性能的计算表明La, Ac, Sc 和 Y 元素的加入可以改善FeAl (B2) 的塑性, 其中Fe₇Al₈Sc具有最好的塑性和硬度. 稀土元素对合金性能的影响, 主要是由于稀土原子的加入改变了Fe和Al电子之间的杂化作用. 计算结果与已有的试验结果和理论结果相一致.     

Defect properties of CuCrO2: A density functional theory calculation

Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.     

First-principles study on magnetism of different dimensional Ru systems

The magnetism, the magnetocrystalline anisotropy and the optical properties of the monolayer and atomic chain of 4d transition-metal Ru are investigated by using the full-potential linearized-augmented-plane-wave method in a generalized gradient approximation. The magnetic moments are 1.039~μ __B/atom and 1.130~μ_B/atom for the monolayer and atomic chain, respectively. Both systems have large magnetocrystalline anisotropy energy (MAE). The magnetic easy axis is normal to the monolayer and perpendicular to the chain axis in the atomic chain. The optical properties of the two low-dimensional Ru systems are investigated by calculating the complex optical conductivity tensor. Both systems exhibit anisotropy in photoconductivity, especially for the atomic chain. The physical origins of MAE and photoconductivity are studied based on electronic structures. It is found that the changes in crystal field caused by different symmetry-breaking mechanisms in the two low-dimensional Ru systems result in MAE through spin--orbit coupling, while the anisotropy in photoconductivity mainly comes from the crystallographic anisotropy.     

P掺杂6H-SiC的第一性原理研究

采用基于密度泛函理论的第一性原理赝势平面波法,计算未掺杂与P替换Si、C以及P间隙掺杂6H-SiC的电子结构与光学性质。结果显示未掺杂的6H-SiC是带隙为2.052 eV的间接带隙半导体,P替换Si、C掺杂以及P间隙掺杂6H-SiC带隙均减小,分别为1.787 eV、1.446 eV和0.075 eV,其中P间隙掺杂带隙减小幅度最大。P替换掺杂6H-SiC使得费米能级向导带移动并插入导带中,呈n型半导体。P间隙掺杂价带中的一条能级跨入费米能级,因此在禁带中出现一条P 3p杂质能级,P间隙掺杂6H-SiC转为p型半导体。替换与间隙掺杂使得6H-SiC的介电函数实部增大,介电函数虚部、吸收光谱、反射光谱与光电导率红移,其中P间隙掺杂效果最佳。通过P掺杂材料的电导率增强,对红外波段的利用率明显提高,为6H-SiC在红外光电性能方面的应用提供有效的理论依据。     

翘曲度对锗烯的电子结构及光学性质的影响

本文采用基于密度泛函理论的第一性原理方法研究不同翘曲度下锗烯的电子结构及光学性质,分析翘曲度对电子结构及光学性质的影响。采用六种不同的近似方法对锗烯的几何结构进行优化,得到最稳定的结构体系,在此基础上选取不同的翘曲度,并对翘曲度的稳定性进行论证得到三种较稳定的翘曲结构。通过翘曲度的调节打开锗烯的带隙,并且通过调节翘曲度实现锗烯带隙在间接带隙和直接带隙之间的转化,通过分析态密度解释了能带结构的调控机制,以及翘曲度对锗烯光学性质的影响。研究表明翘曲度能够有效地调控锗烯的电子结构和光学性质,提高光电子利用效率。