Energetics of He and H Atoms in W–Ta Alloys: First-Principle Calculations

Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site(TIS) closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W_(53)He_1 H_1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.     

Effect of N doping and Stone-Wales defects on the electronic properties of graphene nanoribbons

The effects of nitrogen substitutional doping in the Stone-Wales (SW) defect on the electronic transport properties of zigzag-edged graphene nanoribbon (ZGNR) are studied by using density functional theory combined with nonequilibrium Green’s function. The transformation energies of all doped nanostructures are evaluated in terms of total energies and, furthermore, it is found that the impurity placed on the center of the ribbon is the most energetically favorable site. Nitrogen substitution gives rise to a complete electron backscattering region in doped configurations, and the location of which is dependent on the doping sites. The electronic and transport properties of doped ZGNRs are discussed. Our results suggest that modification of the electronic properties of ZGNR with topological defects by substitutional doping might not be significant for some doping sites.     

Electronic properties of graphene with a topological defect

Various types of topological defects in graphene are considered in the framework of the continuum model for long-wavelength electronic excitations, which is based on the Dirac–Weyl equation. The condition for the electronic wave function is specified, and we show that a topological defect can be presented as a pseudomagnetic vortex at the apex of a graphitic nanocone; the flux of the vortex is related to the deficit angle of the cone. The cases of all possible types of pentagonal defects, as well as several types of heptagonal defects (with the numbers of heptagons up to three, and six) are analyzed. The density of states and the ground state charge are determined.     

Atomic and electronic origins of a type- C defect on Si(001)

We present an extensive set of ab initio calculations for a type- C defect on Si(001). Various models belonging to subsurface defects are studied. A substitutional B in the second surface layer is predicted as a possible atomic origin of this defect. However, H and O coupled with second-layer vacancies and a substitutional C are not responsible for a type- C defect. We also discuss how the electronic structure of a type- C defect contributes to its specific scanning tunneling microscopy images.     

块体TaP 极大磁阻及量子振荡特性研究

Weyl 半金属因其载流子满足外尔运动方程, 表现出高迁移率、 极大磁阻等新奇量子物性, 从而在无耗散电子器件应用中具有广泛应用前景. 在本文中, 我们系统研究了块体 TaP 样品的磁电输运特性, 获得了高达106 %极大的磁阻特性和显著的SdH 振荡特性. 结合TaP 样品载流子随温度的变化行为, 我们进一步揭示了块体TaP 样品的极大磁阻的物理起源, 在低温下, 其主要来源于样品费米面附近近似补偿的空穴和电子, 而在高温下则主要来源自块体TaP 样品中增强的电子散射作用. 我们的实验结果为理解 Weyl 半金属新奇量子输运特性和器件设计开发提供了实验参考.     

First principles study of phosphorus and boron substitutional defects in Si-XII

We present a first principles study of boron and phosphorus substitutional defects in Si-XII. Recent results from nanoindentation experiments reveal that the Si-XII phase is semiconducting and has the interesting property that it can be doped n- and p-type at room temperature without an annealing step. Using the hybrid functional of Heyd, Scuseria and Ernzerhof (HSE), we examine the formation energies of the B and P defects at the two distinct atomic sites in Si-XII to find on which site the substitutional defects are more easily accommodated. We also estimate the thermodynamic transition levels of each defect in its relevant charge states. The hybrid calculations also give an independent prediction that Si-XII is semiconducting, in agreement with recent experimental data.     

The localised modes due to P defects in cadmium telluride

Dutt and Spitzer experimentally observed the localised vibrational modes related to the phosphorus defects in CdTe andr eported that P would go either to substitutional or interstitial site. In this paper we have theoretically investigated the P defect behaviour in CdTe for those two possible sites by Green’s function technique and we believe from our calculations that P goes interstitially rather than substitutionally.     

外尔半金属及其输运特性

外尔半金属是继石墨烯以及拓扑绝缘体之后的又一个研究热点。相比于后两者,外尔半金 属独特的三维无能隙线性色散能带结构使得它有很多奇特的性质,如：手性反常、手性磁效应、 反弱局域化、手性朗道能级和负磁阻效应等。实际样品中无序总是不可避免的,所以考虑无序对 体系的影响是很有必要的。我们回顾了无序下第一类以及第二类外尔半金属的相变特性,并获得 了完整的相图,这些无序诱导的相变丰富了拓扑安德森绝缘体和安德森金属绝缘体相变的物理内 涵。我们同样回顾了长程短程无序影响下的第一类外尔半金属体系的输运,发现了一种不能采用 玻尔兹曼输运方程来描述的输运过程。我们介绍Imbert-Fedorov 位移这一光学中的效应在外尔 半金属中的实现,这为更好地应用外尔半金属提供了更多的可能性,随后采用波包散射,我们解 释了外尔半金属中的超高载流子迁移率问题的原因,最后我们给出一个简要的总结。     

Effects of radiation damage on the charge density wave transitions in NbSe3

We have measured the electrical resistivity of NbSe₃ samples which have been radiation damaged with 2.5 MeV protons up to a defect concentration of 0.5%. We find that, unlike substitutional impurities, the defects do not destroy the charge density wave (CDW) transitions and the samples do not go superconducting. The defects become more effective scatterers below the CDW transitions so that the defect resistivity is temperature dependent. The defects pin the CDWs randomly so that carriers in the unnested regions can be scattered by the CDW. This leads to an enhancement of the defect resistivity. The resistivity of the highly damaged samples is still increasing with decreasing temperatures to below 1 K.     

P掺杂锐钛矿相TiO2的第一性原理计算

利用基于密度泛函理论的第一性原理对不同P掺杂形式(P替位Ti, P替位O, 间隙P)的锐钛矿相TiO₂的晶格常数、电荷布居、能带结构、分态密度和吸收光谱进行了计算. 结果表明, P替位Ti时, TiO₂体积减小, P替位O和间隙P的存在使TiO₂的体积膨胀; 替位Ti的P和间隙P均有不同程度的氧化, 而替位O的P带有负电荷. 三种P掺杂形式均导致锐钛矿相TiO₂禁带宽度的增大, 并在TiO₂禁带之内引入了掺杂局域能级. P掺杂导致TiO₂禁带宽度增大的程度依次为: 间隙P>P替位Ti>P替位O. 吸收光谱的计算结果表明, P替位Ti并不能增强TiO₂的可见光吸收能力, 但间隙P的存在大幅提高了TiO₂的可见光光吸收能力, 间隙P有可能是造成实验上P掺杂增强锐钛矿相TiO₂光催化活性的重要原因. 关键词： P掺杂 2')" href="#">锐钛矿相TiO₂ 第一性原理     

Comparative Study of Substitutional N and Substitutional P in Diamond

Based on density functional theory calculations, it is found that for substitutional N in diamond the C_(3v) symmetry structure is more stable, while C_(3v) and D_(2d) symmetry patterns for the substitutional P in diamond have comparable energies. Moreover, the substitutional N is a deep donor for diamond, while P is a shallow substitutional n-type dopant. This is attributed to the different doping positions of dopant(the N atom is seriously deviated from the substitutional position, while the P atom nearly locates in the substitutional site), which are determined by the atomic radius.     

Impurity-induced states on the surface of a three-dimensional Weyl semimetal

We study theoretically the features of impurity-induced states on the surface of a three-dimensional Weyl semimetal in this work. For calculating the impurity-induced local density of states based on T-matrix formulation, we found that for different Weyl semimetal phases the behaviors of a local impurity exhibit distinguishable prominent features for the surface Fermi arc states. Due to two opposite-directional and -chirality surface currents for a surface, a bound state appears at the unitary limit of scattering intensity near the impurity site. Then the resonance condition for different Weyl semimetal phases and scattering intensity is investigated. Our results can be used to identify distinctive topological phases of Weyl semimetal. Furthermore, the relevance of topological nodal-point and -line systems is discussed. Some relation between our theoretical results and current experimental scheme are also discussed.     

Type-I Weyl points induced by negative coupling in photonic crystal

Weyl points, which are the degenerate points in three-dimensional momentum space, have been widely studied in the photonic system, and show some intriguing phenomena such as topologically protected surface states and chiral anomalies. Type-I Weyl systems possess a complete bandgap, and topologically protected surface states can be excited without disturbing the bulk states.In this work, we investigate the influence of the sign of coupling coefficient on the topological property of the system and find that type-I Weyl points can be realized by introducing a negative coupling between the stacking layers of the designed photonic crystal. We propose a new strategy to construct a type-I Weyl system by stacking the hexagonal photonic lattice. Different from the topological nontrivial photonic system with a positive coefficient, the negative couplings in the photonic system are realized by adding another resonating site between stacking layers. We theoretically demonstrate that the effective coupling between the resonating sites in adjacent layers sign-flips through the judicious design of the nearest coupling strength and eigenfrequency of the additional sites. The surface states at opposite boundaries of the proposed system have opposite group velocities, which is the feature of type-I Weyl points. Our study provides a new method of exploring topologically protected photonic systems and developing possible topological devices.     

Direct visualization of defect density waves in 2D

A scanning tunneling microscopy investigation of the 1/3 of a monolayer alpha phase of Sn on Si(111) reveals a new low temperature phase, which is electronic and not structural. This phase consists of a one-dimensional incommensurate electronic wave that coincides with a periodic modulation of the population of the substitutional Si defects, i.e., a defect density wave.     

Quantum transport in topological semimetals under magnetic fields

Topological semimetals are three-dimensional topological states of matter, in which the conduction and valence bands touch at a finite number of points, i.e., the Weyl nodes. Topological semimetals host paired monopoles and antimonopoles of Berry curvature at the Weyl nodes and topologically protected Fermi arcs at certain surfaces. We review our recent works on quantum transport in topological semimetals, according to the strength of the magnetic field. At weak magnetic fields, there are competitions between the positive magnetoresistivity induced by the weak anti-localization effect and negative magnetoresistivity related to the nontrivial Berry curvature. We propose a fitting formula for the magnetoconductivity of the weak anti-localization. We expect that the weak localization may be induced by inter-valley effects and interaction effect, and occur in double-Weyl semimetals. For the negative magnetoresistance induced by the nontrivial Berry curvature in topological semimetals, we show the dependence of the negative magnetoresistance on the carrier density. At strong magnetic fields, specifically, in the quantum limit, the magnetoconductivity depends on the type and range of the scattering potential of disorder. The high-field positive magnetoconductivity may not be a compelling signature of the chiral anomaly. For long-range Gaussian scattering potential and half filling, the magnetoconductivity can be linear in the quantum limit. A minimal conductivity is found at the Weyl nodes although the density of states vanishes there.     

High-resolution absorption measurements in gold doped Si/Ge alloys

High-resolution studies of a deep impurity in Si/Ge alloys are presented. It is shown that gold forms at least two different centers, a single substitutional defect and a gold pair. The energy structure and internal transitions of these defects were studied for different alloy compositions and implications of possible strain and alloying effects are briefly discussed.Dedicated to H.-J. Queisser on the occasion of his 60th birthday     

Al掺杂对HfO2俘获层可靠性影响第一性原理研究

采用基于MS(Materials Studio)软件和密度泛函理论的第一性原理方法, 研究了HfO₂ 俘获层的电荷俘获式存储器(Charge Trapping Memory, CTM)中电荷的保持特性以及耐擦写性. 在对单斜晶HfO₂中四配位氧空位(V_O4) 缺陷和V_O4 与Al替位Hf掺杂的共存缺陷体(Al+V_O4)两种超晶胞模型进行优化之后, 分别计算了其相互作用能、形成能、Bader电荷、态密度以及缺陷俘获能. 相互作用能和形成能的计算结果表明共存缺陷体中当两种缺陷之间的距离为2.216 Å时, 结构最稳定、缺陷最容易形成; 俘获能计算结果表明, 共存缺陷体为双性俘获, 且与V_O4缺陷相比, 俘获能显著增大; Bader电荷分析表明共存缺陷体更有利于电荷保持; 态密度的结果说明共存缺陷体对空穴的局域能影响较强; 计算两种模型擦写电子前后的能量变化表明共存缺陷体的耐擦写性明显得到了改善. 因此在HfO₂俘获层中可以通过加入Al杂质来改善存储器的保持特性和耐擦写性. 本文的研究可为改善CTM数据保持特性和耐擦写性提供一定的理论指导.     

Conductance of disordered graphene sheets: A real space approach

In this work the conducting properties of graphene lattice (buckled as well as planar) having different concentrations of defects are studied with the help of real space block recursion method introduced by Haydock et al. Since the defects are completely random, reciprocal space based methods which need artificial periodicity are not applicable here. Different resonant states appear because of the presence of topological and local defects which are calculated within the framework of Green function. Except random voids, in all other density of states (DOS) spectra there are signatures of Breit–Wigner and Fano resonance at occupied and unoccupied regime respectively. Although Fano resonance states are not prominent for graphene with random voids, however Stone–Wales (SW) type defect can naturally introduce their resonance states. The appearance of localized states depends strongly on the concentration of defects.     

The Formation of Defect Complexes in a ZnO Grain Boundary

The microscopic properties a ZnO grain boundary containing extrinsic point defects are studied using a density functional computational approach. The results show that the grain boundary acts as a sink for native defects, such as the zinc vacancy and the oxygen interstitial, and also for bismuth substitutional impurities. The defects tend to accumulate at under-coordinated sites in the boundary core and prefer to form small clusters. In particular the segregation of Bi promotes the formation of the other native defects by lowering their formation energies in the boundary. Individually, the native defects and the Bi impurity do not produce deep interface states in the band gap which are electrically active. However, when the defects cluster to form a Bi_Zn-V_Zn-O_i complex, new gap states are created of acceptor type. It is suggested that these new states are caused by defect interactions which compensate one another resulting in the depletion of an occupied impurity state and new bond formation. The results are discussed in terms of the Schottky barrier model commonly used to describe the electrical characteristics of ZnO varistors.