Vacancy excitation spectrum in solid 4He and longitudinal phonons

The first microscopic ab initio calculation of the excitation spectrum of a vacancy in solid 4He is reported. The energy-wave vector dispersion relation has been obtained at melting density within a development of the shadow wave function variational technique. The calculation of the excitation spectrum of a vacancy gives a bandwidth which ranges from 6 to 10 K in the hcp solid 4He, depending on the particular direction of the wave vector of the excitation. The effective mass of the vacancy turns out to be about 0.35 4He masses. We have also computed the spectrum of longitudinal phonons and we find rather good agreement with recent experimental results.     

Anisotropic interaction of Ag-induced missing dimer vacancies on Si(001) surfaces

Ag-induced missing dimer vacancies on Si(001)2 × 1 surfaces are shown to form vacancy lines when the vacancy concentration is larger than ∼10%. The formation of the vacancy lines is driven by the short-range attractive interaction between the vacancies in adjacent dimer rows and the long-range repulsive interaction between them in the same dimer row. The form and magnitudes of the interactions are derived from the thermally-excited wandering of the vacancy lines.     

Spin polarization induced by optical and microwave resonance radiation in a Si vacancy in SiC: A promising subject for the spectroscopy of single defects

Depending on the temperature, crystal polytype, and crystal position, two opposite schemes have been observed for the optical alignment of the populations of spin sublevels in the ground state of a Si vacancy in SiC upon irradiation with unpolarized light at frequencies of zero-phonon lines. A giant change by a factor of 2–3 has been found in the luminescence intensity of zero-phonon lines in zero magnetic field upon absorption of microwave radiation with energy equal to the fine-structure splitting of spin sublevels of the vacancy ground state, which opens up possibilities for magnetic resonance detection at a single vacancy.     

Electron paramagnetic resonance study of hole trapping at defects in silver halides

Abstract

Hole-trapping at cation vacancies and iodide impurity in silver halides was studied by means of electron paramagnetic resonance (EPR). In AgCl, the hole was found to be preferentially self-trapped on a Ag ion next to a cation vacancy, forming a perturbed self-trapped hole center. The position of the vacancy relative to the center of the STH was determined, by comparison of computer simulations to the experimental EPR spectra, to be in either the nearest-neighbor or next-nearest-neighbor equatorial position. The thermal trap depths of the hole in these centers are estimated to be 0.31 and 0.24 eV, respectively. For lightly doped (several tens of ppm) AgBr:I, an interesting spectrum has been observed, consisting of six equidistant and approximately equi-intense hyperfine EPR lines, consistent with a trapped hole localized at an iodide ion (nuclear spin 5/2), but not with an iodide-perturbed STH.     

Vacancy noise measurements in metals: Calculation of the power spectrum

Fluctuations in the number of vacancies in metals in thermal equilibrium lead to resistivity fluctuations. Analysis of these fluctuations permits measurement of both formation and migration enthalpy of the vacancies. The power spectrum of the fluctuations is calculated using a series of statistically independent pulses. It can be derived from the diffusion equation for any geometry of the vacancy sinks. Vacancy diffusion to the surface of a thin plate or of a sphere are treated as examples. The measurability of vacancy noise is assessed. It should also be possible to measure vacancy noise during irradiation. It is predicted that correlated vacancy creation, which may occur during irradiation, will cause an increase in the power spectrum.     

氧空位浓度对ZnO电子结构和吸收光谱影响的研究

目前,氧空位对ZnO形成杂质能级的研究结果存在相反的结论,深杂质能级和浅杂质能级两种实验结果均有文献报道,并且,在实验中高温加热的条件下,氧空位体系ZnO中导带自由电子增加的来源认识不足.为了解决此问题,本文采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了纯的与两种不同氧空位浓度ZnO超胞模型,分别对模型进行了几何结构优化、态密度分布、能带分布、布居值和差分电荷密度的计算.结果表明,氧空位浓度越大,系统能量越上升、稳定性越下降、形成能越高、氧空位越难、导带越向低能方向移动、电子跃迁宽度越减小、吸收光谱越红移.这对设计制备新型氧空位ZnO体系光学器件有一定的理论指导作用.     

Effect of triangle vacancy on thermal transport in boron nitride nanoribbons

Recently, triangle vacancy in hexagonal boron nitride is observed experimentally. Using nonequilibrium Green’s function method, we investigate thermal transport properties of boron nitride nanoribbons (BNNRs) with a triangle vacancy. The effect of triangle vacancy on the phonon transmission of zigzag-edged BNNRs (Z-BNNRs) is different from that of armchair-edged BNNRs (A-BNNRs). The triangle vacancy induces antiresonant dips in the spectrum of Z-BNNRs. Moreover, the boron-terminated triangle vacancy causes antiresonant zero-transmission dip and the number of the zero-transmission dip increases with the geometrical size of triangle vacancy. For the A-BNNRs with triangle vacancy, except some antiresonant dips, a resonant peak is found in the transmission. The antiresonant and resonant phenomena are explained by analyzing local density of states and local thermal currents. Although the antiresonant dip and the resonant peak are both originated from quasibound states, their distributions of local thermal currents are distinct, which leads to the transport discrepancy. In addition, the thermal conductance of BNNRs decreases linearly with increasing the vacancy size.     

Using an atomic force microscope in the surface modification regime to determine the migration energy of surface defects

The lines of constant force and the profiles of the horizontal force component are calculated for the scanning of the tip of an atomic force microscope over a surface vacancy in a closepacked lattice with allowance for atomic displacements. The character of the lines of force is studied in all three scanning regimes that arise for different values of the force: without modification of the surface by the tip, migration of a single vacancy by a single interatomic distance in the direction opposite to the motion of the tip, and “dragging” of a vacancy by the tip. It is shown that the profiles of the horizontal force component can be used to calculate the activation energy for surface migration of a vacancy. An estimate is made of the scanning force for which these effects may be observed experimentally. Zh. Tekh. Fiz. 69, 104–110 (August 1999)     

高压下KMgF_3晶体光学性质的第一性原理研究

本文采用第一性原理的方法,在100 GPa的压力范围内,计算了KMgF_3的理想晶体和含空位缺陷晶体的光学性质.吸收谱数据表明,在100 GPa范围内,压力因素不会导致KMgF_3晶体在可见光区有光吸收行为.钾、镁和氟空位缺陷的存在会使得KMgF_3晶体的吸收边红移(其中氟空位缺陷引起的红移最显著),但这些红移不会导致它在可见光区出现光吸收的现象.能量损失谱数据显示,压力因素不仅会使得KMgF_3晶体的能量损失谱有蓝移的行为,而且还会引起它的较强谱峰个数发生变化.在100 GPa处的缺陷晶体数据指明,氟空位缺陷会导致其能量损失谱的两个较强谱峰的峰值强度明显降低.分析表明,KMgF_3晶体有成为冲击窗口材料的可能,并且本文所获得的结果对未来的实验探究有参考作用.     

La掺杂和空位对ZnS磁性和光学性能影响的第一性原理研究

利用密度泛函理论框架下的平面波超软赝势法,通过第一性原理对La掺杂与Zn空位(V_(Zn))及La掺杂与S空位(V_S)共存的ZnS体系的电子结构、磁性机理、形成能及吸收光谱进行了研究.结果表明, La掺杂与空位(V_(Zn)或V_S)的空间位置最近时,掺杂体系的形成能最低,体系最稳定.另外,La掺杂与Zn空位共存时,体系具有磁性,且体系的净磁矩与La原子与Zn空位的相对位置有关;La掺杂与S空位共存时,掺杂体系无磁性,但此时体系的禁带宽度最窄且吸收光谱红移最显著.     

金刚石纳米颗粒中氮空位色心的电子自旋研究

通过电子注入的方法制备了含氮空位色心单光子源的金刚石荧光纳米颗粒. 自旋回声测试结果表明, 纳米颗粒中氮空位色心的相干时间T₂很短, 介于0.86 μs至5.6 μs之间. Ramsey干涉条纹测试结果表明, 氮空位色心NV1点的退相干时间T₂^* 最大, 为0.7 μs, 其电子自旋共振谱可分辨的最小线宽为1.05 MHz. 并且NV1点的电子自旋共振谱可分辨氮空位色心本身的¹⁴N核自旋与 氮空位色心电子自旋之间的2.2 MHz超精细相互作用, 这对于在金刚石纳米颗粒中实现核自旋的操控和多个量子比特的门操作具有重要意义. 关键词： 纳米颗粒 氮空位色心 电子自旋     

Motion of charges and singularities in the vacancy spectrum in crystalline helium

The Van Hove singularities in the vacancy spectrum of ⁴He crystals are manifested as singularities in the field dependence of the drift velocity of charges. In ³He, the field dependence of the drift velocity is determined by the vacancy spectrum in the completely spin-polarized state of the crystal.     

Vibrational properties of vacancy in Au using modified embedded atom method potentials

Much improved result for lattice dynamics of Au is obtained with the use of modified embedded atom method (MEAM) potentials compared to the earlier embedded atom method (EAM) potentials. The MEAM potentials along with experimental phonons are utilised to calculate local spectra of neighbours of vacancy using Green's function method. The local spectrum of first neighbour of vacancy shows general loss of modes at lower frequencies with a resonance like sharp peak near the top end of the spectrum. The spectrum of second neighbour shows small changes from the host spectra except a pronounced dip in the middle. In accordance with the obtained features of local spectra of neighbours the calculated mean-square displacements are lower for both first and second neighbours as compared to that of host atoms. The calculated formation entropy is in reasonable agreement with other calculations and available experimental values.     

Optical properties of a donor-cadmium vacancy complex in CdTe

An absorption spectrum with a resolved fine structure starting at 130 meV is measured on p-type CdTe. With the help of photoluminescence data, this spectrum is associated to a complex acceptor involving at least one group III donor and one cadmium vacancy.     

The origins of satellite lines in the LMM auger spectrum of copper

The vacancy satellite lines in the Cu LMM spectrum which originate from transitions between two hole initial states and three hole final states have been experimentally identified by changing the energy of the exciting x-rays from 1254eV to 950eV and so reducing the number of two hole initial states populated by L₁L₃M and L₂L₃M_4,5 Coster-Kronig transitions relative to the number of single L₃ holes.     

Vibrational properties of vacancy in bcc transition metals using embedded atom method potentials

The embedded atom method (EAM) potentials, with the universal form of the embedding function along with the Morse form of pair potential, have been employed to determine the potential parameters for three bcc transition metals: Fe, Mo, and W, by fitting to Cauchy pressure (C ₁₂???C ₄₄)/2, shear constants $G_\textrm{v} =({C_{11} -C_{12} +3C_{44}})/5$ and C ₄₄, cohesive energy and the vacancy formation energy. The obtained potential parameters are used to calculate the phonon dispersion spectra of these metals. Large discrepancies are found between the calculated results of phonon dispersion using the EAM and the experimental phonon dispersion results. Therefore, to overcome this inadequacy of the EAM model, we employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy. The phonon dispersions calculated using potential parameters obtained from the MEAM show good agreement with experimental results compared to those obtained from the EAM. Using the calculated phonons, we evaluate the local density of states of the neighbours of vacancy using the Green’s function method. The local frequency spectrum of first neighbours of vacancy in Mo shows an increase at higher frequencies and a shift towards the lower frequencies whereas in Fe and W, the frequency spectrum shows a small decrease towards higher frequency and small shift towards lower frequency. For the second neighbours of vacancy in all the three metals, the local frequency spectrum is not much different from that of the host atom. The local density of states of the neighbours of the vacancy has been used to calculate the mean square displacements and the formation entropy of vacancy. The calculated mean square displacements of the first neighbours of vacancy are found to be higher than that of the host atom, whereas it is lower for the second neighbours. The calculated results of the formation entropy of the vacancy compared well with other available results.     

Clustering of helium in vacancies bound to a 12〈111〉{110} edge dislocation in α-iron

Atomistic calculations show that helium trapped in a vacancy bound to an edge dislocation in α-iron desorbs into the dislocation core with lower activation energy (<1.0 eV) than required for the release from this core into the bulk of the crystal. This latter desorption step requires an additional 2.3 eV. The calculations indicate the possibility to estimate from a helium desorption spectrum the length of an edge dislocation between two vacancy clusters (or jogs).     

空位浓度对纤锌矿BN电子结构和光学性质影响的第一性原理研究

本文采用了第一性原理研究了空位缺陷纤锌矿BN的电子结构和光学性质.通过对能带结构、态密度分析发现：缺陷体系由于B、N的缺失,费米能级附近出现杂质能级.相较于本征体系,随着空位浓度增加,杂质能级变多,跃迁能量减小. N空位缺陷的纤锌矿BN态密度总体向低能区移动,且能级相较于B空位缺陷的纤锌矿BN明显增多.从复介电函数和光学吸收谱分析中发现,随着空位浓度的增加,缺陷体系纤锌矿BN在可见光区域的吸收逐渐增强.尤其是B₂₂N₂₄在可见光区域出现的吸收效果更好.     

The unambiguous identification of vacancy migration stage in resistivity recovery of irradiated metals based on trapping of vacancies at probe impurity atoms

The method of resistivity recovery is a powerful tool for studying point defects in irradiated metals. However, the method is nonspecific with respect to a type (vacancy or interstitial) of investigated defects. To overcome this shortcoming, we made use of opposite signs of excess electric charges of the vacancies and self-interstitial atoms in a lattice. Resistivity loss takes place on trapping of vacancies at impurity atoms if excess charges of the impurity atom and defect are opposite in sign. A way of selecting the impurity atoms with the excess charge opposite in sign to that of vacancies is proposed. The specific evolution of resistivity recovery spectrum induced by vacancy trapping at the selected impurity atoms (probe traps) allows one to unambiguously identify the stage of free long-range vacancy migration.     

EPR and ENDOR study of an oxygen-vacancy-associated Ti center in RbTiOPO4 crystals

The dominant Ti³⁺ trapped electron center in flux-grown RbTiOPO₄ (RTP) crystals has been characterized using electron paramagnetic resonance (EPR) and electron–nuclear double resonance (ENDOR). This center is produced during an X-ray irradiation at room temperature when a Ti⁴⁺ ion traps an electron and becomes a Ti³⁺ ion, and is best studied in the 30–40 K range. The EPR spectrum contains a three-line hyperfine pattern from two nearly equivalent neighboring ³¹P nuclei, along with hyperfine lines from the ⁴⁷Ti and ⁴⁹Ti nuclei. The g matrix, determined from the angular dependence of the EPR spectrum, has principal values of 1.819, 1.889, and 1.947. Hyperfine matrices for four ³¹P nuclei are obtained from the angular dependence of the ENDOR spectrum. The proposed model for this defect is a Ti³⁺ ion adjacent to an oxygen vacancy at an OT position. Analogies are made to a similar Ti³⁺ center in KTiOPO₄ (KTP) crystals.