Density functional studies on the ferromagnetic properties of (Zn,Cr)Te

We have investigated the electronic and magnetic properties of the room temperature ferromagnetic diluted magnetic semiconductor (DMS) (Zn,Cr)Te with density functional calculations. The electronic and magnetic properties of (Zn,Cr)Te are very similar with those of the typical DMS (Ga,Mn)As. The stronger ionicity of ZnTe plays a key role in the electronic and magnetic properties of (Zn,Cr)Te.     

Magnetism of nanographene network influenced by the interaction with acid species

The magnetism of nanographite (stacked nanographene sheets)-based nanoporous carbon is investigated in relation to the interaction with acid guest species. The concentration of the localized spins of non-bonding π-electron state (edge state) localized in the nanographene edges decreases upon the sulfonation of nanographene edges through charge-transfer interaction with sulfonic groups. The sulfonation of nanographene edges enhances the hydrophilic nature of the edges, resulting in the easiness in the water adsorption into the nanopores. This enhances the mechanical compression effect of water molecules condensed in the nanopores on the nanographite domains, resulting in the decrease in the spin concentration. The change in the magnetism upon water uptake reveals ferrimagnetic nature of individual nanographene sheets. The adsorption of HCl having no oxidation ability shows a mechanical effect on the edge-state spins similar to water adsorption. The spin concentration is reduced in two-step manner by the charge-transfer interaction with guest concentrated HNO₃ that is strong oxidant. In the presence of H₂O molecules in diluted HNO₃ the cooperation of mechanical and charge-transfer interactions creates also a two-step change in the magnetism.     

Concerning the first-order phase transition in the low-dimensional organic superconductor (BEDO—TTF)2ReO4 · H2O. Crystal and electronic band structures below the phase transition (T = 170 K)

The effect of the first-order phase transition occurring around 220 K on the crystal and electronic structure of the molecular superconductor (BEDO-TTF) has been studied. The crystal structure at 170 K has been determined and it is found that the main structural change resulting from the phase transition is connected with a rotation of the anions. This rotation leads to changes in the SS and SO intermolecular contacts within the BEDO-TTF donor layers. How these structural changes affect the electronic structure of the salt is studied by comparing the transfer integrals for the different donordonor intermolecular interactions calculated for the room temperature and 170 K crystal structures. It is shown that Fermi surfaces for the 170 K and room temperature structures are very similar, do not exhibit nesting properties, and can be described as resulting from the hybridization of superposing ellipses. Received: 4 September 1997 / Received in final form: 2 December 1997 / Accepted: 3 December 1997     

Coherence of an optically illuminated single nuclear spin qubit

We investigate the coherence properties of individual nuclear spin quantum bits in diamond [Dutt, Science 316, 1312 (2007)10.1126/science.1139831] when a proximal electronic spin associated with a nitrogen-vacancy (N-V) center is being interrogated by optical radiation. The resulting nuclear spin dynamics are governed by time-dependent hyperfine interaction associated with rapid electronic transitions, which can be described by a spin-fluctuator model. We show that due to a process analogous to motional averaging in nuclear magnetic resonance, the nuclear spin coherence can be preserved after a large number of optical excitation cycles. Our theoretical analysis is in good agreement with experimental results. It indicates a novel approach that could potentially isolate the nuclear spin system completely from the electronic environment.     

Dynamical spin and charge response functions in the doped two-dimensional Hubbard model

Dynamical properties of the spin and charge response functions in the doped two-dimensional Hubbard model are calculated by taking into account the drastic separation of the single-particle spectral function into the low-energy coherent and high-energy incoherent parts due to the strong Coulomb interaction. We show that this evolution of the electronic states is the origin of the broad and structureless feature in the charge response function. In the weak coupling regime the low-energy enhancement of the spin excitation is produced which can be explained within the random phase approximation. However, for the larger interaction close to the antiferromagnetic Stoner condition, the low-energy intensity of the spin excitation is suppressed. Received: 25 September 1997 / Revised: 19 December 1997 / Accepted: 9 January 1998     

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.     

磁场对单壁碳纳米管电子结构和光学性质的影响

采用半经验的模型、用单激发组态相互作用方法计算并讨论了外加轴向磁场对单壁碳纳米管电子结构和光学性质的影响。由于电子电子间相互作用的影响,磁场导致碳纳米管吸收峰能级分裂与磁场不成正比。该结果与简单的能带理论所给出的结果在低磁场情况下有本质的区别,并与实验结果有更高的符合度。该研究进一步证明了电子电子间相互作用以及激子在决定碳纳米管电子结构和光学性质中的重要作用。     

磁场对单壁碳纳米管电子结构和光学性质的影响

我们采用半经验的模型、用单激发组态相互作用方法计算并讨论了外加轴向磁场对单壁碳纳米管电子结构和光学性质的影响。由于电子电子间相互作用的影响，磁场导致碳纳米管吸收峰能级分裂与磁场不成正比。该结果与简单的能带理论所给出的结果在低磁场情况下有本质的区别，并与实验结果有更高的符合度。该研究进一步证明了电子电子间相互作用以及激子在决定碳纳米管电子结构和光学性质中的重要作用。     

Electronic structures of efficient MBiO_-3(M= Li,Na, K,Ag) photocatalyst

In order to deepen the understanding of the relationship between fundamental properties(including: microstructure and composition) and photocatalytic performance, four bismuthate compounds, including: LiBiO_3, NaBiO_3, KBiO_3, and AgBiO_3, are regarded as research examples in the present work, because they have particular crystal structures and similar compositions. Using density functional theory calculations, their structural, electronic, and optical properties are investigated and compared systematically. First of all, the calculated results of crystal structures and optical properties are in agreement with available published experimental data. Based on the calculated results, it is found that the tunneled or layered micro-structural properties lead to the stronger interaction between bismuth and oxygen, and the weaker interaction between alkaline-earth metal and [BiO_6] octahedron, resulting in the feature of multi-band gaps in the cases of LiBiO_3,NaBiO_3, and KBiO_3. This conclusion is supported by the case of AgBiO_3, in which the feature of multi-band gaps disappears, due to the stronger interaction between the noble metal and [BiO_6] octahedron. These properties have significant advantages in the photocatalytic performance: absorbing low energy photons, rapidly transferring energy carriers. Furthermore, the features of electronic structures of bismuthate compounds are well reflected by the absorption spectra, which could be confirmed by experimental measurements in practice. Combined with the calculated results, it could be considered that the crystal structures and compositions of the photocatalyst determine the electronic structures and optical properties,and subsequently determine the corresponding photocatalytic performance. Thus, a novel Bi-based photocatalyst driven by visible-light could be designed by utilizing specific compositions to form favorable electronic structures or specific micro-structures to form a beneficial channel for energy carriers.     

Elliptic incoherent spatial solitons and their interactions in strongly nonlocal media with an anisotropic nonlocality

We investigate the propagation and interaction of elliptic incoherent spatial solitons (EISS) in strongly nonlocal kerr media with an anisotropic nonlocality based on the coherent density approach. An exact analytical solution of such EISS is obtained; the results show that such EISS can form with both isotropic and anisotropic coherence. Moreover, we find that the interaction properties of EISS are very similar to that of their coherent counterpart. Some numerical examples are presented and pertinent physics features are addressed.     

Theory of the optical spectrum of Na<Subscript>2</Subscript> on <Superscript>4</Superscript>He droplets: effects of the zero-point energy of the nearest atoms

We investigate, using first-principles calculations, the electronic structure of substitutional and vacancy defects in a boron nitride monolayer. We found that the incorporation of a substitutional carbon atom induces appreciable modification on the electronic properties, when compared to a non-defective boron nitride sheet. The incorporation of substitutional carbon impurity also induces a significant reduction of the work function. In addition, we found that defects introduce electronic states in the energy-gap region, with strong impact on the optical properties of the material. The calculation results indicate that spin polarization is obtained when substitutional impurities or vacancy defects are introduced in the structure     

Spin-orbit coupling and crystal-field splitting in the electronic and optical properties of nitride quantum dots with a wurtzite crystal structure

We present an sp ³ tight-binding model for the calculation of the electronic and optical properties of wurtzite semiconductor quantum dots (QDs). The tight-binding model takes into account strain, piezoelectricity, spin-orbit coupling and crystal-field splitting. Excitonic absorption spectra are calculated using the configuration interaction scheme. We study the electronic and optical properties of InN/GaN QDs and their dependence on structural properties, crystal-field splitting, and spin-orbit coupling.     

First-principles study of the optical properties of PbFX (X = Cl,Br, I) compounds in its matlockite-type structure

We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Z resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function ε( ω) and its zero-frequency limit ε₁ ( 0 ). We find that the values of ε₁ ( 0 ) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient has been calculated and compared with the available experimental data. The optical properties are analyzed and the origin of some of the peaks in the spectra is discussed in terms of the calculated electronic structure.     

Formation of charmonium states in heavy-ion collisions and thermalization of charm

We examine the possibility to utilize in-medium charmonium formation in heavy-ion interactions at collider energy as a probe of the properties of the medium. This is possible because the formation process involves recombination of charm quarks which imprints a signal on the resulting normalized transverse momentum distribution containing information about the momentum distribution of the quarks. We have contrasted the transverse momentum spectra of J/ψ, characterized by 〈p _T ²〉, which result from the formation process in which the charm quark distributions are taken at opposite limits with regard to thermalization in the medium. The first uses charm quark distributions unchanged from their initial production in a pQCD process, appropriate if their interaction with the medium is negligible. The second uses charm quark distributions which are in complete thermal equilibrium with the transversely expanding medium, appropriate if a very strong interaction between charm quarks and medium exists. We find that the resulting 〈p _T ²〉 of the formed J/ψ should allow one to differentiate between these extremes, and that this differentiation is not sensitive to variations in the detailed dynamics of in-medium formation. We include a comparison of predictions of this model with preliminary PHENIX measurements, which indicates compatibility with a substantial fraction of in-medium formation.     

Thermoelectric properties and electronic structure of Al-doped ZnO

Impure ZnO materials are of great interest for high temperature thermoelectric application. In this work, we present the effects of Al-doping on the thermoelectric properties and electronic structures of a ZnO system. We find that, with increasing Al concentrations, the electrical conductivity increases and the thermal conductivity decreases significantly, whereas, the Seebeck coefficient decreases slightly. Nevertheless, the figure of merit (ZT) increases owing to high electrical conductivity and low thermal conductivity. On the other hand, the electronic band structures show that the position of the Fermi level is moved upwards and the bands split near the valence-band top and conduction-band bottom. This is due to the interaction between the Al3p and Zn4s orbitals, which drive the system towards semimetal. Besides, the Density Of States (DOS) analysis shows that the introduction of Al atom obviously reduces the slope d(DOS)/dE near the Fermi level. Based on the calculated band structures, we are able to explain qualitatively the measured transport properties of the Al-doped ZnO system.     

聚对苯撑中杂质诱导的磁性缺陷

本工作研究了掺FeCl₃和掺碘聚对苯撑(PPP)样品中与极化子相互转化有关的电子顺磁共振(EPR)谱特性.在掺碘的样品中,我们观测到一种新的实验现象:室温线宽△H_pp(RT)、自旋浓度N_spin对掺碘浓度的特有依赖关系,即随碘浓度N (Ⅰ)的增大,△H_pp首先减小又增大,然后再次减小重又增大.与此对应,自旋浓度首先升高又下降,然后再次升高又下降.然而,在掺FeCl₃的样品中,△H_pp和N_spin没有出现象在掺碘的样品中那种变化现象,而是随掺FeCl₃浓度增大,△H_pp,首先减小而后增大.相对应地,N_spin首先升高而后下降.本文着重探讨了产生上述差别的原因.由于聚合物链上的自旋和掺杂分子相互作用,观测到的g因子数值接近自由基g值,并且基本上不随掺杂种类、温度的变化而变化.     

Structural,electronic and magnetic properties of the (001), (110) and (111) surfaces of rocksalt sodium sulfide: A first-principles study

First principles study of the structural, electronic and magnetic properties of the (111), (110) and (001) surfaces of rocksalt sodium sulfide (rs-NaS) are reported. The results show that the bulk half-metallicity of this compound is well preserved on the surfaces considered here except for Na-terminated (111) surface. The spin-flip gap at the S-terminated (111), (001) and (110) surfaces are close to the bulk value. Using ab-initio atomistic thermodynamics, we calculate the surface energies as a function of chemical potential to find the most stable surface. We find that the Na-terminated (111) surface is the most stable one over the whole allowed range of chemical potential, while the surface energies of the (001) and (110) surfaces approach the most stable surface energy at the sulfur rich environment. We have also calculated the interlayer exchange interaction in bulk and Na-terminated (111) surface by classical Heisenberg model and we found that the surface effects do not change these kinds of interactions significantly.     

The electronic properties of SiCAlN quaternary compounds

We have investigated the properties of SiCAlN quaternary compounds composed of SiC and AlN polytypes by first-principle calculations. We find that their band gaps have a large tunability and are sensitive to the polytype structures. Their electronic properties vary from wide-band-gap semiconducting to metallic due to the complex charge transfer between the two constituents SiC and AlN. The formation energies are also calculated. These results show SiCAlN quaternary compounds have potential applications in the electronic devices that can be tuned over a large wavelength range.     

Effective field theory for spinor dipolar Bose Einstein condensates

We show that the effective theory of long wavelength low energy behavior of a dipolar Bose-Einstein condensate(BEC) with large dipole moments (treated as a classical spin) can be modeled using an extended non-linear sigma model (NLSM) like energy functional with an additional non-local term that represents long ranged anisotropic dipole-dipole interaction. Minimizing this effective energy functional we calculate the density and spin-profile of the dipolar Bose-Einstein condensate in the mean-field regime for various trapping geometries. The resulting configurations show strong intertwining between the spin and mass density of the condensate, transfer between spin and orbital angular momentum in the form of Einstein-de Hass effect, and novel topological properties. We have also described the theoretical framework in which the collective excitations around these mean field solutions can be studied and discuss some examples qualitatively.     

Electronic instabilities in 3D arrays of small-diameter (3, 3) carbon nanotubes

We investigate the electronic instabilities of the small-diameter (3, 3) carbon nanotubes by studying the low-energy perturbations of the normal Luttinger liquid regime. The bosonization approach is adopted to deal exactly with the interactions in the forward-scattering channels, while renormalization group methods are used to analyze the low-energy instabilities. In this respect, we take into account the competition between the effective e–e interaction mediated by phonons and the Coulomb interaction in backscattering and Umklapp channels. Moreover, we apply our analysis to relevant experimental conditions where the nanotubes are assembled into large three-dimensional arrays, which leads to an efficient screening of the Coulomb potential at small momentum-transfer. We find that the destabilization of the normal metallic behavior takes place through the onset of critical behavior in some of the two charge stiffnesses that characterize the Luttinger liquid state. From a physical point of view, this results in either a divergent compressibility or a vanishing renormalized velocity for current excitations at the point of the transition. We observe anyhow that this kind of critical behavior occurs without the development of any appreciable sign of superconducting correlations.