Monovacancy and substitutional defects in hexagonal silicon nanotubes

We present a first-principles study of the geometrical and electronic structures of a hexagonal single-walled silicon nanotube with a monovacancy or a substitutional defect. The B, C, N, Al and P atoms are chosen as substitutional impurities. It is found that the defect such as a monovacancy or a substitutional impurity results in deformation of the hexagonal single-walled silicon nanotube. In both cases, a relatively localized unoccupied state near the Fermi level occurs due to this local deformation. The differences in geometrical and electronic properties of different substitutional impurities are discussed.     

Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

Self-consistent computations of the monovacancy formation energy are performed for Na _N , Mg _N , and Al _N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and “bubble vacancy blowing” are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.     

First principles calculation of boron diffusion in fcc-Fe

The diffusion mechanism of boron in fcc-Fe was studied by first-principles calculations. The sites where B atoms tend to occupy and the diffusion behavior were calculated. Results indicated that the main mechanism of boron diffusion in fcc-Fe was the B–monovacancy complex mechanism instead of the interstitial mechanism. The diffusion coefficient D₁ of the B–monovacancy complex mechanism was calculated without considering the backward jump of the B atoms. The calculated D₁ = 1.26 × 10⁻⁴ × exp(^–2.01eV/k_BT) m²·s⁻¹ is consistent with the reported results from experiments.     

Local bond rupture of Si atoms on Si(1 1 1)-(2 × 1) induced by the surface π-π∗ excitation

A scanning tunneling microscopy study has revealed that threefold-coordinated Si atoms at intrinsic sites of reconstructed (2 × 1) structure on the Si(1 1 1) surface are removed to form a surface monovacancy by an electronic mechanism under surface-specific optical transitions at 0.45 eV. This result provides direct evidence for the relaxation of excited surface electronic states as the origin of excitation-induced structural instability on semiconductor surfaces.     

Density matrix approach to the study of a monovacancy in sodium

The electronic structure and energetics of a monovacancy in Na have been studied using a variational scheme of the density matrix within the framework of the Hohenberg-Kohn-Sham functional theory. The discreteness of the lattice is considered non-perturbately, and three dimensional density contour around the vacancy is obtained. The results are compared with previous calculations and experiment.     

Theoretical characterization of carrier compensation in P-doped diamond

Based on the electron-hole recombination ratio (the number of electron-hole recombination in unit time and volume), we have examined several P complexes surrounded with vacancy (V) or H to explore the effect of carrier compensation on the electronic properties in P-doped diamond by first-principle calculations. Our calculated results show that the monovacancy complex P-V-H is not a valid recombination center in P-doped diamond, in which case electron cannot be recombined and thus donor cannot be compensated. However, the level in the band gap introduced by the divacancy complex P-2V-2H is a valid recombination center, which accelerates the electron-hole recombination at high ratio. For the trivacancy complex P-3V, three levels are introduced near the middle of the band gap, which may serve as more valid recombination centers than others. In this case, the electron-hole recombination ratio enhances successively, namely, the compensator density increases continuously too. In addition, the electronic properties of the P-related complexes in negative charge states are similar with those of neutral charge states. The study may explain well the experimental results and be useful for the further experiment research.     

Mechanism of interconversion among radiation-induced defects in amorphous silicon dioxide

We here present a series of ab initio quantum-chemical calculations on clusters of atoms modeling several oxygen-deficiency-related defects in amorphous silica and illustrate how these defect centers will change their atomic configurations upon photoionization. We first give theoretical evidence that structural conversion from a neutral oxygen monovacancy to a divalent Si defect is possible, explaining the observed photoluminescence properties associated with these defects.     

Positron trapping in cobalt and trapping threshold temperature correlations

The monovacancy formation energy of Co is measured as 1.91 eV from a trapping model analysis of theT-dependence of the lineshape parameter. Previously discussed linear relationships between trapping threshold temperature and monovacancy parameters are refined; these relationships can now be regarded as well-established.     

石墨和纳米碳中缺陷和电子动量的研究

用正电子湮没技术研究了石墨和纳米碳中的缺陷和电子动量. 结果表明, 纳米碳中缺陷的开空间和缺陷浓度分别大于和高于石墨晶体. 纳米碳中存在开空间小于单空位的自由体积以及开空间相当于约10个空位聚集体的微孔洞. 石墨晶体中的自由电子动量分布表现出显著的各向异性: 沿石墨晶体的\[0 001\]晶向的自由电子(即2Pz电子)的动量最大; 偏离该方向越大, 自由电子的动量越小; 垂直于\[0 001\]晶向的自由电子的动量最小. 而纳米碳中自由电子动量的分布表现出各向同性. The defects and electronic momenta in graphite and nanocrystalline carbon have been studied by positron annihilation techniques. The results show that the concentration and open volume of defects in nanocrystalline carbon are higher/larger than that in graphite. Two kinds of microdefects were found in the nanocrystalline carbon: free volume (with a size of smaller than that of a monovacancy) and microvoids (with a size of about ten monovacancies). The anisotropic distribution of electronic momentum was found in single crystalline graphite, the momentum of free electron shows a maximum value in \[0001\] direction, and decreases with the increase of the angle deviation from \[0001\] direction and then reaches a minimum value in the direction perpendicular to \[0001\]. However, this phenomenon was not found in nanocrystalline carbon since the distribution of electronic momentum is isotropic.     

Formation of thermal vacancies in highly As and P doped Si

Using positron annihilation measurements we observed the formation of thermal vacancies in highly As and P doped Si. The vacancies start to form at temperatures as low as 650 K and are mainly undecorated at high temperatures. Upon cooling the vacancies form stable vacancy-impurity complexes such as V-As3. We determine the vacancy formation energy of E(f)=1.1(2) eV and the migration energy of E(m)=1.2(1) eV in highly doped Si. By associating these values with the vacancy-impurity pair, we get an estimate of 2.8(3) eV for the formation energy of an isolated neutral monovacancy in intrinsic Si.     

Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO<Subscript>2</Subscript>

Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO₂ may act as both an electron trap and a hole one. An electron added to the ZrO₂ structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.     

Convergent calculations for electron impact broadening and shift of neutral helium lines

Using the convergent semiclassical method, we have calculated the electronic widths and shifts of 42 neutral He lines for an electronic density of 10¹⁶/cm³ and T = 5000, 10,000, 20,000, and 40,000 K. To account of ions effects, we have calculated the Stark parameter A and parameter R.     

Electronic Absorption Spectra of Neutral and Charged Silver Molecular Clusters

The structural, energy, and optical properties of charged and neutral molecular clusters (MCs) of silver Ag_n (n = 2–5) have been simulated within the density functional theory (DFT). It has been shown that the electronic absorption spectrum of neutral MCs is shifted toward lower energies compared to the charged ones. The strengths of the oscillators of neutral MCs are mainly larger than the ones of charged MCs. A comparison of the simulation results with the previously obtained experimental ones for glasses with silver MCs has been carried out.     

Possible origin of ferromagnetism in un-doped ZnO: First-principles calculations

We performed first-principles calculations to investigate the electronic structures and magnetic properties of neutral and charged intrinsic defects of wurtzite ZnO. Our results show that an isolated single charged Zn vacancy can introduce a magnetic moment of 1.00μB, and may be responsible for the unexpected ferromagnetism in the system.     

Possibility of electrical conduction in filled bands

It is shown that a moving neutral particle interacting with electrons may cause an “electron drag” within a filled band. The calculation uses perturbation theory and periodic boundary conditions and is based on the one-electron model. WithN being the number and ¯v the average velocity of the electrons, one finds that for largeN the electronic velocity sumN¯v induced by the motion of the neutral particle is independent ofN, i.e. of the size of the system. The lowest-order contributions toN¯v that do not necessarily vanish are seen to be those of second order in the interaction potential. These second-order contributions are studied. In a simple one-dimensional model they are found to be, in fact, not necessarily zero and to be proportional to the velocity of the neutral particle. An order-of-magnitude formula forN¯v is derived for this case. The calculation suggests that mobile neutral particles may act as charge carriers, their effective charge possibly being much smaller than the elementary charge. In real systems, neutral particles which interact with electrons might be represented by phonons and excitons.     

B改善单晶和多晶Ni3Al合金力学性能的微观机制

通过测量Ｂ含量从０．００至２．２２ａｔ％的单晶和多晶Ｎｉ₃Ａｌ合金的正电子寿命谱，研究了单晶和多晶Ｎｉ₃Ａｌ合金中的微观缺陷和电子结构。结果表明，多晶Ｎｉ₃Ａｌ合金晶界中存在着开空间大于空位的缺陷。晶界缺陷处参与形成Ｎｉ－Ｎｉ和Ｎｉ－Ａｌ键的价电子浓度比基体或位错处的低，晶界是结合力弱化区域。偏聚到Ｎｉ₃Ａｌ合金缺陷上的Ｂ与缺陷处的Ｎｉ或Ａｌ原子形成强的共价键而增强了这些地方的结合力。以间隙方式固溶到Ｎｉ_{3< 关键词：}     

Core-level spectroscopy of point defects in single layer h-BN

Electron energy-loss spectroscopy (EELS) is used to analyze single-layered hexagonal boron-nitride with or without point defects. EELS profiles using a 0.1 nm probe clearly discriminate the chemical species of single atoms but show different delocalization of the boron and nitrogen K edges. A monovacancy at the boron site is unambiguously identified and the electronic state of its nearest neighboring nitrogen atoms is examined by energy-loss near edge fine structure analysis, which demonstrates a prominent defect state. Theoretical calculations suggest that the observed prepeak originates from the 1s to lowest unoccupied molecular orbital excitation of dangling nitrogen bonds, which is substantially lowered in energy with respect to the three coordinated nitrogen atoms.     

Self-trapping of positively charged particles in metals

It is shown that the existence of a metastable state in which positrons in metals are “self-trapped” by strong interaction with the lattice gives rise to an anomalous temperature dependence in positron annihilation properties. The “intermediate” temperature variation of the shape of the annihilation photon line discovered by MacKenzieet al. is well accounted for by this mechanism; alternative interpretations in terms of thermal expansion effects may be refuted. This result calls for considerable revision of some of the published monovacancy formation energies obtained from positron annihilation measurements. Approximate criteria for the existence and the metastability of a selftrapped state of positively charged particles in metals are given. It is found that metastable self-trapping may occur for positrons; hydrogen isotopes and positive muons should be self-trapped in configurations that are always stable relative to the Bloch-wave states of these particles.     

Analytical solutions of the Smith model for the neutral and charged metal surface

Smith jellium model for an s-p metal surface is retreated. Exact analytical solution is obtained for the case of neutral metal. Extension of the model on the case of a charged surface is reconsidered to obtain analytical expressions for the lability coefficients, characterizing the response of the surface electronic profile to moderate charging.