Electronic Correlation Effects on the Optical Properties of SiC,BeO and Boron Nitride Nanotubes and Monolayers

We present numerical calculation of the impact of electron-electron interaction on the behavior of density of states and optical properties of BeO,SiC and Boron-Nitride nanotubes and sheets.Hubbard model hamiltonian is applied to describe the dynamics of electrons on the lattice structure of theses compounds.The excitation spectrum of the system in the presence of local electronic interactions has been found using mean Seld approach.We find the band gap width in both optical absorption and density of states reduces with local Hubbard electronic interaction parameter.The absorption spectra exhibits the remarkable peaks,mainly owing to the divergence behavior of density of states and excitonic effects.Also we compare optical absorption frequency behavior of BeO,SiC and Boron-Nitride nanotubes with each other.Furthermore we investigate the optical properties of BeO and SiC sheets.A novel feature of optical conductivity of these structures is the decrease of frequency gap in the optical spectrum due to electronic interaction.     

Correlation effects on optical properties of TbOFeAs

Based on local density approximation and Hubbard-U corrections (LDA+U), we study the influence of Coulomb interaction for Tb 4f states on the optical properties of the recently discovered superconductor, such as TbOFeAs. Within the incorporation of onsite Hubbard effect in TbOFeAs, we discuss the electronic structure, as well as the optical spectra and we compared them to LDA calculations. For non-magnetic (NM) configuration, the electronic structure exhibits high density of states, N(E _F ) in the proximity of Fermi level. With and without the electronic correlation effects, we carried out the calculations for the optical properties such as the optical conductivity, joint density of states (JDOS), optical absorption, the electron energy loss function and reflectivity of TbOFeAs in a large photon energy scale of 30 eV. Despite the absence of a Mott insulator transition, we infer that the electronic correlation effects are prominent in the recently discovered superconductor, like TbOFeAs. We also predict the in-plane anisotropy of plasma frequency that has been evaluated recently in the other ReOFeAs systems.     

Electronic Correlation Effects on the Optical Properties of SiC,BeO and Boron Nitride Nanotubes and Monolayers

We present numerical calculation of the impact of electron-electron interaction on the behavior of density of states and optical properties of BeO, SiC and Boron-Nitride nanotubes and sheets. Hubbard model hamiltonian is applied to describe the dynamics of electrons on the lattice structure of theses compounds. The excitation spectrum of the system in the presence of local electronic interactions has been found using mean field approach. We find the band gap width in both optical absorption and density of states reduces with local Hubbard electronic interaction parameter. The absorption spectra exhibits the remarkable peaks, mainly owing to the divergence behavior of density of states and excitonic effects. Also we compare optical absorption frequency behavior of BeO, SiC and Boron-Nitride nanotubes with each other. Furthermore we investigate the optical properties of BeO and SiC sheets. A novel feature of optical conductivity of these structures is the decrease of frequency gap in the optical spectrum due to electronic interaction.     

Excitonic effects of bilayer graphene: A simple approach

The present work investigates the excitonic effects on the bilayer graphene with layers of different thickness under the influence of external electric field through a simple numerical approach. The band structure and energy gap have been calculated using a tight-binding model including parameters like the second-nearest-neighbor-hopping energies t′ (in-plane) and γ (intra-layer) and the on-site energy Δ, in details. The binding energy of exciton for bilayer graphene has been calculated by Wannier model and Hartree–Fock approximation through the Bethe–Salpeter equation. Finally the optical conductivity spectrum of bilayer graphene has been calculated by using the effective mass approximation in two band model.     

Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study

First-principles calculations were performed to investigate the structural, electronic, magnetic and optical properties of nitrogen (N) and magnesium (Mg) atom co-doped graphene systems. We observed that, N and Mg atom co-doping in graphene, introduces half-metallic properties in the electronic structure of graphene, introduces ferromagnetism behavior along with new trends in optical properties of graphene. Doping site and concentration of N and Mg atoms in graphene was changed and resulting effects of these changes on aforementioned properties were investigated. Through density of states plots we observed that, Mg atom sp orbitals mainly induced magnetic moments in graphene. It was revealed that, N/Mg atoms substitution in graphene introduces a red shift in absorption spectrum towards visible range and a finite absorption coefficient quantity value in 0 to 3 eV and 7 to 11 eV energy intervals is also produced, that is unavailable for absorption spectrum of intrinsic graphene. Moreover, N/Mg atoms co-doping produces increment in the reflectivity parameter of graphene in low lying energy region, while producing diminishing behavior in the higher energy range. These results offer a possibility to tune electronic, magnetic and optical characteristics of graphene sufficiently for utilization in graphene based spintronic and optoelectronic devices.     

含Stone-Wales缺陷zigzag型石墨烯纳米带的电学和光学性能研究

本文采用基于密度泛函理论的第一性原理对zigzag型石墨烯纳米带中含有不同Stone-Wales缺陷的电子结构特性和光学性能进行研究. 考虑了两种模型:不计电子自旋和考虑电子自旋的情况.研究发现:不计电子自旋情况下,含对称Stone-Wales缺陷的石墨烯纳米带在缺陷区域出现了凹凸不平的折皱构型,两种不同的Stone-Wales缺陷都引起了电荷的重新分布.考虑电子自旋时,Stone-Wales缺陷的引入对石墨烯纳米带自旋密度有显著影响,也引起了不同自旋的电子态密度的变化.进一步研究了纳米带的光学性能,发现 关键词： 石墨烯纳米带 Stone-Wales缺陷 电子结构 光学性能     

Electronic structure and resonant X-ray emission spectra of carbon shells of iron nanoparticles

The electronic structure of carbon shells of carbon encapsulated iron nanoparticles carbon encapsulated Fe@C has been studied by X-ray resonant emission and X-ray absorption spectroscopy. The recorded spectra have been compared to the density functional calculations of the electronic structure of graphene. It has been shown that an Fe@C carbon shell can be represented in the form of several graphene layers with Stone-Wales defects. The dispersion of energy bands of Fe@C has been examined using the measured C Kα resonant X-ray emission spectra.     

Electronic structure and optical properties of boron-sulfur symmetric codoping in 4 × 4 graphene systems

The electronic structure and optical properties of boron-doped, sulfur-doped, andboron-sulfur-codoped graphene systems have been studied by using first-principlescalculations. Energy band structure and density of states are presented to describe theelectronic properties. The doping can open the band gap and change the optical propertiesof graphene. For all optical properties of doped graphene systems, parallel(E _∥) polarization and perpendicular(E _⊥) polarization are presented. Theoptical properties under two kinds of polarizations are reflected in the range of peakheight and the change of some extraordinary features.     

Optical properties of transition metal atom adsorbed graphene: A density functional theoretical calculation

Electronic and optical properties of 3d-transition metal adsorbed graphene system, theoretically studied in the framework of density functional theory, reveals significant modification compared to the pristine system. Due to adsorption of transition metal, the emergence of closely separated electronic bands leads to substantial amount of low energy optical absorption below 2.0 eV photon energy. Very significant enhancement of static dielectric constant and large value of reflectivity in the low optical energy regime has been identified for different adsorbed systems. In the different 3d-transition metal adsorbed systems, particularly up to the half filled d-shell transition metal atom, pronounced emergence of optical absorption line in the deep ultraviolet regime beyond 30.0 eV photon energy is observed.     

Electronic heat capacity and conductivity of gapped graphene

It investigated the effects of orderly substituted atoms on density of states, electronic heat capacity and electrical conductivity of graphene plane within tight-binding Hamiltonian model and Green's function method. The results reveal a band gap in the density of states, leading to an acceptor or donor semiconductor. In the presence of foreign atoms, the heat capacity decreases (increases) before (after) the Schottky anomaly. Moreover, the electrical conductivity of the gapped graphene reduces on all ranges of temperature compared to the pristine case. Deductively, all changes in the electronic properties depend on the difference between the on-site energies of the carbon and replaced atoms.     

Electronic and Spectral Properties of RRhSn (R = Gd,Tb) Intermetallic Compounds

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.     

多铁材料HoMnO3中光学吸收和畸变驱动的第一性原理研究

六角钙钛矿结构锰氧化物HoMnO₃磁电效应的研究近年来已成为多铁性材料研究中极其重要的一个方面. 本文基于广义梯度近似下的密度泛函理论, 考虑电子自旋的非共线磁性结构, 计算研究了 d电子在位库仑作用和自旋-轨道耦合作用对HoMnO₃的电子结构、 轨道杂化和能态密度分布的影响. 结果显示, 当考虑在位库仑排斥势U作用时, 强烈的Ho 5d与O(3, 4) 2p以及Mn 3d与O(1, 2) 2p间的轨道杂化是驱动HoMnO₃发生铁电畸变的根源, 此时能隙和能带的分布为解释实验中发现的强烈的光学吸收峰提供了理论依据, 而自旋-轨道耦合使得Mn 3d-O(3, 4) 2p在 ab平面内的轨道交迭略有增强, 平面内部分能带简并消除, HoMnO₃材料呈现典型的间接性能隙绝缘体特征. 关键词： 磁电效应 铁电畸变 态密度 光学吸收     

Electronic band structure, optical absorption, and photocatalytic activity of iron-doped anatase

Quasi-one-dimensional solid solutions of the composition Ti_{1 ? x} Fe _x O_{2 ? x/2} (0.005 ≤ x ≤ 0.050) with the anatase-type structure and extended aggregates have been prepared by the precursor method. The absorption spectra of the solid solutions have been investigated in the ultraviolet and visible regions, and the photocatalytic activity in the oxidation reaction of hydroquinone in water has been estimated. It has been found that the synthesized solid solutions serve as photocatalysts only under ultraviolet irradiation, and their photoactivity increases with an increase in the dopant concentration. The first-principles calculations of the electronic band structure and optical absorption in iron-doped anatase and rutile have been performed using the pseudopotential method LSDA + U (with the VASP software package). The on-site exchange-correlation parameters have been calibrated in the calculations of the electronic band structure of hematite α-Fe₂O₃ and ilmenite FeTiO₃. It has been shown that, despite the appearance of impurity states within the band gap of anatase and rutile, doping with iron does not cause substantial absorption in the visible region, which correlates with the increase in photocatalytic activity only under ultraviolet irradiation. The most probable cause of the experimentally observed absorption in the visible region is the presence of finely dispersed hematite impurities in the obtained samples.     

Optical spectroscopy and electronic structure of compounds HoNi5 − x Al x (x = 0, 1, 2)

The optical properties of the compounds HoNi_{5 ? x} Al _x (x = 0, 1, 2) have been investigated using the ellipsometric method in the wavelength range from 0.22 to 16 μm. The electronic structure of these intermetallic compounds has been calculated in the local electron-spin density approximation with the correction for strong electronic interactions in the 4f shell of the holmium ions. The experimental dispersion dependences of optical conductivity in the region of interband light absorption have been interpreted based on the results of the calculation of the electron density of states. The plasma and relaxation frequencies of electrons have been determined.     

Electronic transport in graphene nanoribbons with disorder look at the pseudo-spin polarization: Dirac versus tight-binding model

We have compared results of electronic transport using two different approaches: Dirac vs tight-binding (TB) Hamiltonians to assesses disorder-induced effects in graphene nanoribbons. We apply the proposed Hamiltonians to calculate the density of states, the transmission along the ribbon, and the pseudo-spin polarization (P(E)) in metallic armchair graphene nanoribbons. We clearly show differences between these two approaches in the interference processes, especially in the low-lying energy limit, when the systems are found in the presence of random impurities (disorder). This allows us to find fingerprints associated with each model used. As the disorder increases, more robust electronic transmission (through polarized states in a given sublattice) arises when one is dealing with the Dirac model only. We also find with this model unexpected peaks in the P(E) far from the Dirac point for wider nanoribbons. In the other hand, the model TB show the Dirac limit with disturbances of the hyperboloid subbands for certain potentials of the impurities. In general, our study is indicating that a P(E) spectroscopy (analyzing the line width and intensity) can be used to detect fingerprints of the increase of asymmetry in the scattering processes and the transport limits where hyperboloid subbands are important.     

扭转形变对石墨烯吸附O原子电学和光学性质影响的电子理论研究

基于密度泛函理论的第一性原理方法研究了扭转形变对石墨烯吸附O体系结构稳定性、电子结构和光学性质,包括吸附能、带隙、吸收系数及反射率的影响.研究发现,吸附O原子后,距O原子最近的C原子被拔起,导致石墨烯平面发生扭曲.吸附能计算表明,扭转形变使石墨烯吸附O原子体系结构稳定性下降,而扭转程度对结构稳定性影响微弱.能带结构分析发现,O原子的吸附使石墨烯由金属变成半导体,扭转形变发生时,可实现其从半导体到金属、再到半导体特性的转变.扭转角为12°的吸附O原子体系为间接带隙,而其他出现带隙的体系均为直接带隙.与本征石墨烯受扭体系相比,吸附O原子体系的电子结构对扭转形变的敏感度降低,其中扭转角在10°—16°范围内变化时,带隙始终稳定在0.11 eV附近,即在此扭转角范围内始终对应窄带隙半导体.在光学性能中,受扭转形变的吸附体系吸收系数和反射率峰值较未受扭转形变石墨烯吸附O原子体系均减弱,且随着扭转程度的加剧,均出现红移到蓝移的转变.     

Electronic structures and optical absorption of multilayer graphenes

We study the electronic structures and the optical absorption spectra of the multilayer graphenes in the effective mass approximation. We decompose the Hamiltonian of graphene with an arbitrary thickness into smaller subsystems effectively identical to monolayer or bilayer graphene, and express the optical spectrum as a summation over the subsystems. We include the full band parameters which compose the bulk graphite, and closely study their effects on the band structure. We found that the particular band parameters destroying the electron–hole symmetry can affect the optical spectrum through shift of the absorption edge.     

单层石墨烯水分子吸附对其光学性质的影响

用MS软件对水分子吸附在单层石墨烯表面进行计算,采用第一性原理中的密度泛函理论。使用广义梯度近似和周期性平面模型,得到不同数量的水分子吸附在石墨烯表面上的吸附能,并且计算了相对应的光学性质。得到的结果是吸附能很小,主要是范德瓦尔斯相互作用。石墨烯具有高疏水性,水分子在石墨烯表面对石墨烯的电子结构几乎没有作用,吸附不同个数的水分子后对石墨烯的光学性质有一定影响,其中吸附单个水分子后变化并不明显,吸附2或3个水分子后吸收率和光电导率略有下降;折射率和消光率下降不明显,说明吸附水对石墨烯的透明度影响不大;介电函数的实数部分变化趋于平缓,虚数部分有明显下降;能量损失增加。     

Electronic,thermal, and optical properties of graphene like SiCx structures: Significant effects of Si atom configurations

We investigate the electronic, thermal, and optical characteristics of graphene like SiC_x structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic configuration, rather than the dopants ratio. The effects of the concentration of the Si atoms and the shape of supercell are kept constant, and only the interaction effects of two Si atoms are studied by varying their positions. If the Si atoms are at the same sublattice positions, a maximum bandgap is obtained leading to an increased Seebeck coefficient and figure of merit. A deviation in the Wiedemann-Franz ratio is also found, and a maximum value of the Lorenz number is thus discovered. Furthermore, a significant red shift of the first peak of the imaginary part of the dielectric function towards the visible range of the electromagnetic radiation is observed. On the other hand, if the Si atoms are located at different sublattice positions, a small bandgap is seen because the symmetry of sublattice remains almost unchanged. Consequently, the Seebeck coefficient and the dielectric function are only slightly changed compared to pristine graphene. In addition, the electron energy loss function is suppressed in Si-doped graphene. These unique variations of the thermal and the optical properties of Si-doped graphene are of importance to understand experiments relevant to optoelectronic applications.