Probing the photonic density of states using layer-by-layer self-assembly

The process of spontaneous emission can be dramatically modified by optical microstructures and nanostructures. We have studied the modification of fluorescence dynamics using a variable thickness polymer spacer layer fabricated using layer-by-layer self-assembly with nanometer accuracy. The change in fluorescence lifetime with spacer layer thickness agrees well with theoretical predictions based on the modified photonic density of states (PDOS), and yields consistent values for the fluorophores' intrinsic fluorescence lifetime and quantum yield near a dielectric as well as a plasmonic interface. Based on this observation, we further demonstrate that self-assembled fluorophores can be used to probe the modified PDOS near optical microstructures and nanostructures.     

Phonon density of states of LaFeAsO(1-x)Fx

We have studied the phonon density of states (PDOS) in LaFeAsO(1-x)Fx with inelastic neutron scattering methods. The PDOS of the parent compound (x=0) is very similar to the PDOS of samples optimally doped with fluorine to achieve the maximum Tc (x approximately 0.1). Good agreement is found between the experimental PDOS and first-principles calculations with the exception of a small difference in Fe mode frequencies. The PDOS reported here is not consistent with conventional electron-phonon mediated superconductivity.     

Observation of trapped light induced by Dwarf Dirac-cone in out-of-plane condition for photonic crystals

Existence of out-of-plane conical dispersion for a triangular photonic crystal lattice is reported. It is observed that conical dispersion is maintained for a number of out-of-plane wave vectors(k_z). We study a case where Dirac like linear dispersion exists but the photonic density of states is not vanishing, called Dwarf Dirac cone(DDC) which does not support localized modes. We demonstrate the trapping of such modes by introducing defects in the crystal. Interestingly, we find by k-point sampling as well as by tuning trapped frequency that such a conical dispersion has an inherent light confining property and it is governed by neither of the known wave confining mechanisms like total internal reflection, band gap guidance. Our study reveals that such a conical dispersion in a non-vanishing photonic density of states induces unexpected intense trapping of light compared with those at other points in the continuum. Such studies provoke fabrication of new devices with exciting properties and new functionalities.     

圆柱形散射子二维光子晶体的态密度与局域态密度

二维光子晶体只有赝带隙,因此能否利用二维光子晶体有效控制原子自发辐射是令人感兴趣也是有实际意义的问题。其中最重要的因素是态密度和局域态密度的性质。采用平面波展开结合晶体群论的方法计算了二维正方格子光子晶体的态密度和局域态密度。其中散射子为空气圆柱,放置在均匀的电介质背景上。结果显示两个特点:第一,总态密度和局域态密度在原来二维光子晶体赝带隙处虽然已经不为零,但是取值明显低于赝带隙范围之外的值,即存在一个准光子带隙。第二,局域态密度在空气散射子界面处发生突变,空气散射子区域的局域态密度相对较大,这可由电位移矢量的连续性来理解。由于这两个特点在其他二维光子晶体中也被发现过,它们可能是普遍存在的。     

Lattice vibration and thermodynamical properties of a single-layer graphene in the presence of vacancy defects

The phonon density of states(PDOS) and the thermodynamical properties including the heat capacity, the free energy,and the entropy of a single-layer graphene with vacancy defects have been studied theoretically. We first analytically derive the general formula of the lattice vibration frequency, and then numerically discuss the effect of the defects on the PDOS. Our results suggest that the vacancy defects will induce the sawtooth-like oscillation of the PDOS and the specific oscillation patterns depend on the concentration and the spatial distribution of the vacancies. In addition, it is verified that the vacancy defects will cause the increase of the heat capacity because of the vacancy-induced low-frequency resonant peak. Moreover, the influences of the vacancies on the free energy and the entropy are investigated.     

Electronic structure and optical properties of ordered compounds potassium tantalate and potassium niobate and their disordered alloys

The electronic energy band structure, site and angular momentum decomposed density of states (DOS) of cubic perovskite oxides KNbO₃ and KTaO₃ have been obtained from a first principles density functional based full potential linearized augmented plane wave (FLAPW) method within a generalized gradient approximation (GGA). The total DOS in valence region is compared with the experimental photo-emission spectra (PES). The calculated DOS is in good agreement with the experimental energy spectra and the features in the spectra are interpreted by comparison with the projected density of states (PDOS). The valence band PES is mainly composed of Nb-4d/Ta-5d and O 2p states in KNbO₃ and KTaO₃, respectively. Using the PDOS and the band structure we have analyzed the inter-band contribution to the optical properties of these materials. The real and imaginary parts of the dielectric function have been calculated and compared with experimental data. They are found to be in a reasonable agreement. The role of band structure on the optical properties have been discussed.     

Site-specific phonon density of states discerned using electronic states

We have performed the measurement of the site-specific phonon densities of states (PDOS) discerned using electronic states. As far as we know, no general method could give the site-specific PDOS, although oscillating properties of the individual atoms in nonequivalent positions are not necessarily equivalent. However, the combination of the energy and time domain measurements of the nuclear resonant scattering of synchrotron radiation allows the identification of site-specific PDOS. We measured the site-specific PDOS of iron atoms in magnetite, which is a mixed valent compound, and the difference between partial phonon densities of the iron sites was clearly observed.     

Photon Density of States in a Cholesteric Photonic Crystal

The photon density of states in a cholesteric photonic crystal in the region of the photon band has been determined from the measured polarized luminescence spectra. The orientational ordering of the transition dipole moment in luminescence, as well as the ellipticity of light eigenmodes in the photonic crystal, has been taken into account when determining the density of states. Maxima in the spectrum of the density of states on two sides of the photonic band are related to the displacement of states from the band. The group velocity of light inside the photonic band exceeds the speed of light in vacuum.     

双带型光子晶体中双V型四能级原子自发辐射谱中的黑线研究

研究了双带型光子晶体中双V型四能级原子自发辐射的辐射谱.双V型四能级原子同时与真空热库和双带型光子晶体热库耦合.研究发现双V型四能级原子自发辐射谱中有三种不同原因可能引起的黑线：第一种是由于量子干涉效应;第二种是由于各向同性光子晶体带边处态密度具有奇异性;第三种是真空场中的量子干涉和光子晶体禁带内态密度为零共同作用的结果.通过移动光子晶体的带边位置,在各向同性光子晶体带边引入光滑因子,以及在光子晶体中引入缺陷等对这三种黑线的影响,对上述结果进行了分析和讨论. 关键词： 双带型光子晶体 双V型四能级原子 黑线     

Anisotropic nuclear inelastic scattering of an iron(II) molecular crystal

Nuclear inelastic scattering (NIS) spectra were recorded for a monocrystal of the spin-crossover complex [Fe(tptMetame)] (ClO (4))(2) (tptMetame = 1,1,1-tris([N-(2-pyridylmethyl)-N-methylamino]-methyl)ethane) at T = 30 K (low-spin state) and at room temperature (high-spin state) for different crystal orientations. The high energy resolution (0.65 meV) allowed us to resolve individual molecular vibrations which were unambiguously identified by density functional calculations. From the NIS spectra for the first time the angular-resolved iron-partial density of phonon states (PDOS) was extracted. The PDOS corroborates a vibrational entropy difference as driving force of the spin transition.     

Controlling spontaneous emission with the local density of states of honeycomb photonic crystals

We calculated the local density of state for various positions in a photonic crystal of honeycomb lattice to study how the spontaneous emission rate of a radiating dipole is altered in the presence of the photonic crystal. The local density of states is found to be position-sensitive and its value can be enhanced or depressed relative to the density of states, depending on the location of the dipole. Our study shows that the density of states tends to underestimate the effect of a photonic crystal on the prohibition of light propagation, while on the contrary tends to overestimate the effect on the enhancement of light emission. The calculations also indicate that it is possible to tailor the spontaneous emission of an active medium by careful selecting its location in the photonic crystal. The results are helpful in determining the insertion location of the active medium and in evaluating the efficiency of active photonic crystal devices such as light-emitting diodes or lasers.     

Luminescence spectra of a cholesteric photonic crystal

The transmission and luminescence spectra of a cholesteric photonic crystal doped with an organic dye are measured. The density of photon states is calculated using the material parameters obtained from the comparison of the experimental and theoretical spectra. The shape of the luminescence spectra is modified with respect to the density of photon states owing to the difference in the structure of the normal modes of the photonic crystal near the short-wavelength and long-wavelength edges of the photonic quasi-band gap upon the “pushing” of the photon states from the gap and to the nonvanishing orientation ordering of the luminescent molecules. The luminescence spectrum calculated taking into account the chiral structure of the photonic crystal agrees with the experimental spectrum.     

The local density of states in finite size photonic structures, small particles approach

The local density of states is studied with the help of the local perturbation method for vector and scalar wave fields propagating in finite size photonic structures. The local density of states is numerically calculated for one-, two-, and three-dimensional finite size photonic structures considering them as made of small particles.     

Ab Initio Study of Structural and Electronic Properties of Sodium Bromide

The structural and electronic properties of sodium bromide （NaBr） are investigated by the density functional theory （DFT） within the generalized gradient approximation （GGA） for the exchange and correlation energy. The equilibrium lattice constant, bulk modulus and its pressure derivative are obtained by fitting the calculated total energy to the third-order Birch-Murnaghan equation of state. The band structure along the higher symmetry axes in the Brillouin zone, the density of states （DOS） and the partial density of states （PDOS） are presented. The results have been discussed and compared with the available experimental and theoretical data.     

Electronic properties of a silicon carbide nanotube under uniaxial tensile strain: a density function theory study

The electronic properties of an armchair (4,4) single-walled silicon carbide nanotube (SWSiCNT) with the length and diameter of 22.4 and 6.93 Å, respectively under different tensile strains are investigated by density functional theory (DFT) calculation. The change of highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gap of the nanotube has been observed during the elongation process. Our results show that the gap will significantly decrease linearly with the increase of axial strain. Two different slopes are found before and after an 11% strain in the profiles of the HOMO–LUMO gap. The radial buckling has been performed to investigate the radial geometry of nanotube. The partial density of states (PDOS) of two neighboring Si and C atoms of the nanotube are further studied to demonstrate the strain effect on the electronic structure of SiC nanotube. The PDOS results exhibit that the occupied states of Si atom and the unoccupied states of C atom are red-shifted and blue-shifted under stretching, respectively. Mulliken charge analysis reveals that Si and C atoms will become less ionic under the larger strain. The electron differences of silicon carbide nanotube (SiCNT) on tensile loading are also studied.     

Optical analogy to electronic quantum corrals

We describe full multiple-scattering calculations of localized surface photonic states set up by lithographically designed nanostructures made of a finite number of dielectric pads deposited on a planar surface. The method is based on a numerical solution of the dyadic Dyson's equation. When the pads are arranged to form a closed circle, we find field patterns that look like the electronic charge density recently observed above quantum corrals. We propose two experimental techniques that could be used to observe these electromagnetic modes in direct space.     

渐变折射率光量子阱对束缚态能级的调整

在对称的均匀电介质材料光子晶体体系中插入另一折射率渐变的光子晶体可构成光量子阱结构.利用时域有限差分法计算了不同折射率分布光量子阱结构的传输谱.研究表明：束缚态是对处于垒光子晶体禁带中的阱光子晶体导通带的离散化,束缚态能级个数等于阱光子晶体结构单元的重复周期数；以渐变方式调整阱区折射率分布,可在特定频率范围内得到新的互不交叠的束缚态.这样在有限的禁带区域可以成倍增加光子束缚态而无需增大光量子阱结构的尺寸,使信道密度最大化、光波有效带宽的使用最优化.这种量子阱结构可用于制作超窄带滤波器和多通道窄带滤波器,有望在光通信超密集波分复用和光学精密测量技术中获得广泛应用. 关键词： 光量子阱 光子束缚态 渐变折射率 光子晶体     

Rh在单壁碳纳米管上吸附的密度泛函理论研究

本文利用密度泛函理论研究了Rh原子在（6,6）单壁碳纳米管内外的吸附行为. 通过对Rh在单壁碳纳米管上不同吸附位的吸附构型与吸附能的研究发现: Rh吸附在管内、外的洞位最稳定, 且管外吸附比在管内强. 这是由于单壁碳纳米管的卷曲效应使得管外电荷密度比管内大造成的. 态密度分析表明, 吸附在管内外的Rh原子的5s电子均转移到了4d轨道上; Rh原子4d轨道上的电子转移到了（6, 6）碳管上, 使Rh带正电, 碳管带负电. 结合能带分析表明, Rh原子吸附在管内磁性较弱, 而吸附在管外较强. 关键词： 密度泛函理论 单壁碳纳米管 Rh原子 吸附     

Synthesis and transport properties of La2NiO4

La₂NiO₄ compounds were prepared by a modified sol–gel auto-combustion method, which is a low-temperature combustion synthesis procedure using microwave-assisted sol–gel as precursors. The high-temperature transport properties of the samples were investigated. The band structure, total density of states (DOS), and partial density of states (PDOS) of low-temperature orthorhombic (Bmab) phase and high-temperature tetragonal (I4/mmm) phase for La₂NiO₄ were calculated in order to study the transport properties of the as-obtained samples.     

Decay of a quantum dot in two-dimensional metallic photonic crystals

In this paper we have developed a theory for the decay of a quantum dot doped in a two-dimensional metallic photonic crystal consisting of two different metallic pillars in an air background medium. This crystal structure forms a full two-dimensional photonic band gap when the appropriate pillar sizes are chosen. The advantage of using two metals is that one can easily control the density of states and optical properties of these photonic crystals by changing the plasma energies of two metals rather than one. Using the Schrödinger equation method and the photonic density of states, we calculated the linewidth broadening and the spectral function of radiation due to spontaneous emission for two-level quantum dots doped in the system. Our results show that by changing the plasma energies one can control spontaneous emission of quantum dots doped in the metallic photonic crystal.