掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

The study of the energy band structures of TiC,VC, Ti4C3 and V4C3 by the LMTO-ASA method

The energy band structures of TiC, VC, Ti₄C₃ and V₄C₃ have been studied by the linear muffin-tin-orbital method (LMTO). The influence of vacancies on the density of states (DOS) in the 2s C-band is a uniform reduction and a narrowing of this DOS. The splitting of the peak in the low-energy part of the 2p C, 3d Me-band (Me = Ti, V) is observed, while in the neighbourhood of the Fermi energy two peaks of DOS appear which consist of 3d Me- and vacancy states. Under the influence of vacancies the electronic charge in the carbon atomic sphere is shifted partly into the vacancy sphere. For Ti₄C₃, the increase of the Fermi energy and DOS at this energy is observed, while in the case of V₄C₃ these values decrease. In the presence of vacancies a contraction of crystal lattice is observed while the bulk moduli of TiC and VC diminish which is most pronounced for VC. The results are compared with previous data obtained by the LCAO coherent potential and APW calculations and with the experimental data concerning the DOS at the Fermi energy.     

Mn掺杂GaN稀磁半导体的电磁特性研究

采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN(Ga1-xMnxN,x=0.0625和0.1250)的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性.结果表明:Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大.Mn掺杂GaN均使得N2p与Mn3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强.     

Mn掺杂GaN稀磁半导体的电磁特性研究

采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN（Ga1-xMnxN, x=0.0625和0.1250）的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性。结果表明：Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大。Mn掺杂GaN均使得N 2p与Mn 3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强。     

Theoretical study of p-d hybridization in Co perovskite

The real-space recursion method and unrestricted Hartree-Fock approximation have been applied to calculate the density of states of various Co perovskite, CeCoO₃, SrCoO₃ and Sr_1−xCe_xCoO₃. We have studied the magnetically ordered states of these Co perovskites in an enlarged double cell, and find its various magnetic structures due to the occupancy of 3d band and its interaction with neighboring Co ions. In this study, we have studied the p-d hybridization of the three Co perovskites, we find t_2g electrons are localized and the flat e_g band is responsible for the itinerant behavior, and although the rare earth elements itself contribute little to the DOS at the Fermi energy, the DOS at Fermi energy and the magnetic moment changed consequently because of different valence of Co ions in these compounds and p-d hybridization effect is very important.     

Fe_9Si的电子结构及铁磁性质的第一性原理研究

采用第一性原理的密度泛函理论(Density Functional Theory)赝势平面波方法,对Fe_9Si的电子结构和铁磁性质进行理论计算.计算结果表明:(1)Fe_9Si具有负的形成热-0.1094 eV/atom,结合能5.124eV/atom,表明Fe_9Si合金具有强结合力和结构稳定性;(2)Fe_9Si具有典型的金属能带特征,穿过Fermi能级的能带最主要是Fe的3d态电子的贡献,其次是来自Si的3p态电子的贡献.结合键不是单一金属键,而是金属键和共价键组成的混合键;(3)Fe_9Si的铁磁性主要来自Fe原子的未满层壳的3d态电子的自旋.计算结果为Fe_9Si铁磁性材料的设计与应用提供了理论依据.     

Fe9Si的电子结构及铁磁性质的第一性原理研究

采用第一性原理的密度泛函理论（Density Functional Theory）赝势平面波方法, 对Fe9Si的电子结构和铁磁性质进行理论计算。 计算结果表明： (1) Fe9Si具有负的形成热-0.1094 eV/atom, 结合能5.124 eV/atom, 表明Fe9Si合金具有强结合力和结构稳定性; (2) Fe9Si具有典型的金属能带特征, 穿过Fermi能级的能带最主要是Fe的3d态电子的贡献, 其次是来自Si的3p态电子的贡献。 结合键不是单一金属键, 而是金属键和共价键组成的混合键; (3) Fe9Si的铁磁性主要来自Fe原子的未满层壳的3d态电子的自旋。 计算结果为Fe9Si铁磁性材料的设计与应用提供了理论依据。     

SrRuO3的电子结构与磁性研究

用自洽的全势能线性丸盒轨道能带方法计算了氧化物体系SrRuO₃(SRO)的电子结构和磁性.对于理想的立方钙钛矿结构的计算得出的电子结构明显改善了已有的计算结果:每个元胞的磁矩为129μ_B,按原子球划分为084μ_B/Ru原子和011μ_B/O原子;Sr原子上的自旋磁矩几乎为零;费米能级处的态密度N(E_F)为435(states/Ryd/f.u.).关于实际的正交结构SRO,计算得出磁矩为108μ关键词： 过渡金属氧化物 电子结构 磁性     

Bulk- and surface-sensitive high-resolution photoemission study of two mott-hubbard systems: SrVO3 and CaVO3

We study the electronic structure of Mott-Hubbard systems SrVO3 and CaVO3 with bulk and surface-sensitive high-resolution photoemission spectroscopy, using a vacuum ultraviolet laser, synchrotron radiation, and a discharge lamp (hv = 7-21 eV). A systematic suppression of the density of states (DOS) within approximately 0.2 eV of the Fermi level (EF) is found on decreasing photon energy, i.e., on increasing bulk sensitivity. The coherent band in SrVO3 and CaVO3 is shown to consist of surface and bulk-derived features, separated in energy. The stronger distortion on surface of CaVO3 compared to SrVO3 leads to a higher surface metallicity in the coherent DOS at EF, consistent with recent theory.     

Magnli相亚氧化钛Ti8O15的电子结构和光学性能的第一性原理研究

采用基于密度泛函理论的平面波超软赝势法研究了Magneli相亚氧化钛Ti8O15的电子结构和光学性能.计算出的能带结构显示Ti₈O₁₅相比锐钛型TiO₂禁带宽度大幅度降低.态密度分析表明,其原因在于Ti₈O₁₅的O原子的2p轨道以及Ti原子的3p,3d轨道相对于TiO₂的相应轨道向左产生了偏移,同时由于O原子的缺失使得Ti原子的3d,3p轨道多余电子在Fermi能级附近聚集形成新的电子能级.态密度分析结果还显示,相对于TiO₂,Ti₈O₁₅Fermi能级附近电子格局发生了如下变化:O原子的2p轨道电子贡献减少,Ti原子的3d轨道的电子对Fermi能级贡献增大.光吸收计算图谱表明,TiO₂仅在紫外光区有较高的光吸收能力,而Ti₈O₁₅由于禁带宽度变窄引起光吸收范围红移到可见光区,从而在紫外光区和可见光区都有较高的光吸收能力,计算结果与实验得到的紫外-可见漫反射吸收光谱结果一致.     

Subgap density of states in superconductor-normal metal bilayers in the cooper limit

We present transport and tunneling measurements of Pb-Ag bilayers with thicknesses, d(Pb) and d(Ag), that are much less than the superconducting coherence length. The transition temperature, T(c), and energy gap, Delta, in the tunneling density of states (DOS) decrease exponentially with d(Ag) at fixed d(Pb). Simultaneously, a DOS that increases linearly from the Fermi energy grows and introduces states within the gap. The integrated subgap DOS approaches 40% of the normal state value in the lowest T(c) film investigated (T(c) approximately 0.1 T(Pb)(c,bulk)). This behavior suggests that a growing fraction of quasiparticles decouple from the superconductor as T(c)-->0. The linear dependence is consistent with the quasiparticles becoming trapped on integrable trajectories in the metal layer.     

Magneto-electronic properties of the AA- and ABC-stacked graphites

In this study, we apply the tight-binding method to magneto-electronic properties of the AA- and ABC-stacked graphites, which are strongly dependent on the interlayer interactions, the magnetic field, and the stacking sequences. First of all, the interlayer interactions induce the significant changes in the energy dispersions, the band symmetry about the Fermi level, the overlap between valence and conduction bands, the band width, and the band-edge states or the symmetry points. Then, the magnetic field induces the Peierls phase in the Bloch functions and thus strongly affects the energy dispersions of the Landau Levels, the subband spacings, the energy width, and the special structures in density of states (DOS). Finally, the stacking sequences dominates over the low-energy band overlap and the anisotropy of energy bands. The effects mentioned above are exactly reflected in the density of state. Here, DOS exhibits the 3D, 2D, and 1D characteristics.     

The ab initio calculations of the doping Zr's influence on the electronic structure of AlCo2Ti

The electronic structures of the ternary (Hume-Rothery) L2₁-phase compound AlCo₂Ti are calculated by first-principles using full potential linearized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA). The ab initio results are analyzed with a simplified model for Al-based compounds containing transition metal (TM) atoms. The results show that the total DOS depends strongly on the positions of TM atoms, and the TM d DOS plays a crucial role in hybridization with other element valence electrons. However, the Al 3s states are repelled far away from the Fermi energy in studied sample, and the Al 3d states are far more extended-like in the character than the d states. Furthermore, the total DOS_s are modulated by Al 3p states and the Al 3p states are more sensitive than d states to change in the electronic interactions. Then, the Al 3p is also important for the ternary stability of the intermetallic compound. The Co-Ti interaction becomes stronger by the doping element Zr in the Al₄Co₈Ti₃Zr structure. Especially, the doping Al₄Co₈Ti₃Zr alloy has a larger value DOS at the Fermi level and makes the total DOS gap smaller than the AlCo₂Ti.     

Y掺杂SrTiO3晶体材料的电子结构计算

采用基于第一性原理的密度泛函理论平面波超软赝势法, 研究了Y掺杂SrTiO₃体系的空间结构和电子结构性质, 得到了优化后体系的结构参数, 掺杂形成能, 能带结构和电子态密度. 对比掺杂浓度为0125, 025, 033时,Sr_1-xY_xTiO₃和SrTi_1-xY_xO₃的掺杂形成能,发现Y替代Sr能形成更稳定的结构. 对Sr_1-xY_xTiO₃（x=0, 0125, 025, 033） 的结构进行了优化,结果表明Y替代Sr后, 随着掺杂浓度增大, 体系的晶格常数逐渐减小, 稳定性逐渐增强. 对不同掺杂浓度的Sr_1-xY_xTiO₃能带结构的计算结果表明：纯净的SrTiO₃是绝缘体, 价带顶在R点, 导带底在Γ点, 费米能级处于价带顶; 掺杂Y后, 费米能级进入到导带底中, 体系呈金属性;掺杂浓度越大,费米能级进入导带的位置越深,禁带宽度也近似变宽. 关键词： 3')" href="#">SrTiO₃ 电子结构 掺杂 VASP     

Scanning tunneling microscopy chemical signature of point defects on the MoS2(0001) surface

Using ab initio calculations, we have studied the modification of the electronic structure of the MoS2(0001) surface by several point defects: a surface S vacancy and different transition metal atoms substituting a S atom (Pd, Au, Fe, and V). With a S vacancy, a gap state appears with weight mostly on the Mo and S atoms surrounding the vacancy. The substitutional atoms of complete d band (Pd and Au) do not present magnetic polarization and slightly modify the DOS near the Fermi energy. On the other hand, the incomplete d band atoms (Fe and V) present spin polarization and modify significantly the states near the band edges. From calculated STM images and STS curves, we show that this chemical signature can be measured and used to characterize the surface defects of the substrate which are suitable nucleation centers for nanocluster growth.     

The tunneling density-of-states of interacting massless Dirac fermions

We calculate the tunneling density-of-states (DOS) of a disorder-free two-dimensional interacting electron system with a massless-Dirac band Hamiltonian. The DOS exhibits two main features: (i) linear growth at large energies with a slope that is suppressed by quasiparticle velocity enhancement, and (ii) a rich structure of plasmaron peaks which appear at negative bias voltages in an n-doped sample and at positive bias voltages in a p-doped sample. We predict that the DOS at the Dirac point is non-zero even in the absence of disorder because of electron–electron interactions, and that it is then accurately proportional to the Fermi energy. The finite background DOS observed at the Dirac point of graphene sheets and topological insulator surfaces can therefore be an interaction effect rather than a disorder effect.     

掺Cd氧化锌的电子结构及相结构稳定性的第一性原理研究

采用基于密度泛函理论结合投影缀加平面波方法的VASP软件包,在考虑所有掺杂原子构型的前提下,对Cd掺杂ZnO合金的晶格常数、禁带宽度、电子态密度和形成焓进行了计算,分析了Cd含量和掺杂原子构型对纤锌矿wz-Zn_1-xCd_xO合金的电子结构和结构稳定性的影响.计算结果表明:随着Cd含量的不断增加,纤锌矿ZnCdO合金的平均晶格常数a,c均线性增加,但c/a的比值不会发生显著的变化;纤锌矿ZnCd 关键词： 密度泛函理论 ZnCdO合金 电子结构 形成焓     

First-Principles Study of Electronic Properties in PbS（1^-00） with Vacancy Defect

Electronic properties of both Pb and S vacancy defects in PbS（1^-00） have been studied using the first-principles density functional theory （DFT） calculations with the plane-wave pseudopotentials. It is found that the density of states （DOS） near the top of the valence band and the bottom of the conduction band is significantly modified by these defects. Our calculation indicates that in the case of S vacancy defects the Fermi energy shifts to the conduction band making it as an n-type PbS （donor）. However, in the case of Pb vacancy, because of the appreciable change of the DOS, the system acts as a p-type PbS （accepter）. In addition, the structural relaxation shows that the defect leads to outward relaxation of the nearest-neighbouring atoms and inward relaxation of the next-nearest neighbouring atoms.     

Hybridization Induced Competitive Scanning Tunneling Interference Process into a Heavy Fermion System

We theoretically present the results for a scanning interference tunneling process between a metallic tip and a heavy fermion system. The density of states(DOS) and the differential conductance at zero temperature under different c-f band hybridizations, as well as the interference Fano ratio strength in the heavy fermion system,are calculated. It is found that the hybridization strength gives rise to the splitting effect in the DOS around the Fermi energy. Also the interference Fano ratio strength makes the differential conductance characteristics strongly asymmetric.     

基于密度泛函理论研究掺杂Pd石墨烯吸附O2及CO

基于第一性原理的密度泛函理论研究了单个O₂和CO气体分子吸附于本征石墨烯和掺杂钯(Pd)的石墨烯的体系, 通过石墨烯掺Pd前后气体分子的吸附能、电荷转移及能带和态密度的计算, 发现掺Pd后气体分子吸附能和电荷转移显著增大, 这是由于Pd的掺杂, 在本征石墨烯能带中引入了杂质能级, 增强了石墨烯和吸附气体分子间的相互作用; 氧化性气体O₂和还原性气体CO吸附对石墨烯体系能带结构和态密度的影响明显不同, 本征石墨烯吸附O₂后, 费米能级附近态密度变大, 掺Pd后在一定程度变小; 吸附还原性的CO后, 石墨烯费米能级附近态密度几乎没有改变, 表明掺杂Pd不会影响石墨烯对CO的气体灵敏度, 但由于CO对石墨烯的吸附能增大, 可以提高石墨烯对还原性气体的气敏响应速度.