Optical properties of semiconducting carbon nanotubes under axial magnetic field

The linear polarizability absorption spectra of semiconducting carbon nanotubes under axial magnetic field (B) have been calculated by the π-orbital tight-binding model and sum-over-state method. We have found that the optical spectra are split by the B-induced symmetry breaking and the amount of splitting increases with increase of magnetic field. Although the results are obtained within the noninteracting tight-binding model, the amount of splitting is still consistent with the experimental observation, offering a fast estimation of the B-induced splitting. Our numerical results also indicate that the splitting amounts of the second and third absorption peaks are close to that of the first one, which may be observed by the future experiments.     

Combined Effect of Uniaxial Strain and Magnetic Field on the Exciton States in Semiconducting Single-Walled Carbon Nanotubes

The exciton states of semiconducting carbon nanotubes are calculated by a tight-binding model supplemented by Coulomb interactions under the combined effect of uniaxial strain and magnetic field. It is found that the excitation energies and absorption spectra of zigzag tubes(11,0) and(10,0) show opposite trends with the strain under the action of the magnetic field. For the(11,0) tube, the excitation energy decreases with the increasing uniaxial strain, with a splitting appearing in the absorption spectra. For the(10,0) tube, the variation trend firstly increases and then decreases, with a reversal point appearing in the absorption spectra. More interesting,at the reversal point the intensity of optical absorption is the largest because of the degeneracy of the two bands nearest to the Fermi Level, which is expected to be observed in the future experiment. The similar variation trend is also exhibited in the binding energy for the two kinds of semiconducting tubes.     

Mössbauer relaxation spectra of an Ising pseudo-doublet: Influence of the off-diagonal hyperfine coupling

The influence of direct relaxation between the states of an Ising pseudo-doublet on the paramagnetic Mössbauer spectra is examined. An analytic expression for the line shape is obtained, and this is used to show the importance of accounting for the off-diagonal hyperfine coupling, even when the crystal field splitting of the electronic states is very much greater than the hyperfine interaction. The fast relaxation limit is found to be independent of the crystal field splitting, and shows the full magnetic hyperfine structure associated with an unsplit Ising doublet. The influence of a small applied magnetic field is examined and the conditions under which the off-diagonal hyperfine coupling may be ignored are delineated.     

Excitons and linear optical spectra of E33 and E44 in single wall carbon nanotubes under axial magnetic field

The E₃₃ and E₄₄ optical spectra of semiconducting single-walled carbon nanotubes under axial magnetic field (B) are studied using the tight-binding model, which also takes into account the exciton effect. It is found that the E₃₃ and E₄₄ splitting, induced by the axial magnetic field, is line increased with magnetic field, which can be described by the splitting rate. Also by investigation of the dependence of splitting rate, we found that it shows a clear (2n+m) family behavior besides the diameter dependence, which can be used as a supplemental tool to identify the tubes used in the experiment, and is expected to be detected by the future experiment.     

Spin wave impurity states in linear chain ferromagnets and antiferromagnets

A simple linear chain model is used to find the perturbed states in Heisenberg ferromagnets and antiferromagnets with a magnetic impurity. The defect is characterized by a different nearest neighbor exchange coupling, spin, anisotropy field and gyromagnetic ratio from the corresponding parameters for the host lattice. A semiclassical calculation demonstrates that for some values of the defect parameters, resonant states in the spin wave band can arise near the bottom of the band, while for other values, localized states will occur. The various physical conditions for the occurrence of those states are given. When an applied magnetic field is included in the model calculation, a gap mode instability can occur for some values of the gyromagnetic ratio of the impurity spin. For some combinations of defect parameters, a local mode can be transformed into a resonant mode and vice versa by the magnetic field. The impurity-induced absorption is also calculated.     

Chiral splitting of Kondo peak in triangular triple quantum dot

New characteristics of the Kondo effect, arising from spin chirality induced by the Berry phase in the equilibrium state, are investigated. The analysis is based on the hierarchical equations of motion (HEOM) approach in a triangular triple quantum-dot (TTQD) structure. In the absence of magnetic field, TTQD has four-fold degenerate chiral ground states with degenerate spin chirality. When a perpendicular magnetic field is applied, the chiral interaction is induced by the magnetic flux threading through TTQD and the four-fold degenerate states split into two chiral state pairs. The chiral excited states manifest as chiral splitting of the Kondo peak in the spectral function. The theoretical analysis is confirmed by the numerical computations. Furthermore, under a Zeeman magnetic field B, the chiral Kondo peak splits into four peaks, owing to the splitting of spin freedom. The influence of spin chirality on the Kondo effect signifies an important role of the phase factor. This work provides insight into the quantum transport of strongly correlated electronic systems.     

Dependence of optical properties of monoclinic MnWO4 on the electric field of incident light

Considering the electric field of incident light along four particular directions [100], [110], [011], and [010], the optical properties of monoclinic MnWO₄ were investigated by the first-principle methods. The calculated electronic structures show that the O 2p states and Mn 3d states dominate the top of the valence bands, while the W 5d and Mn 3d states play a key role in the bottom of the conduction bands. The dielectric function and other optical properties, including absorption coefficient, reflectivity spectra, and energy-loss spectra, were calculated and analyzed. The results predicted the maximum static dielectric function when the electric field of incident light was along the [100] direction; meanwhile the absorption edge was calculated to be consistent with the energy band gap and the values and positions of peaks in absorption coefficient are related with the electric field of light. Otherwise, it is found that the appearance of peaks in the energy-loss spectra is also dependent on the electric field and simultaneously corresponds to the edge of absorption spectra and the peaks' position of reflectivity spectra.     

Electronic states of on- and off-center donors in quantum rings of finite width

The electronic states of a hydrogenic donor in two-dimensional quantum rings are calculated by taking into account the finite width of the potential well in the ring. In addition, a strong magnetic field is applied perpendicular to the quantum ring. Using the effective-mass approximation at the Γ valley, the radial Hamiltonian for the envelope-function is exactly diagonalized in the case of on-center donors. The corresponding energy levels for different angular momenta are studied as a function of the applied magnetic field. In the case of off-center donors, a perturbation approach is considered and its limitations are discussed. Finally, we calculate the absorption spectra and oscillator strength for different intraband transitions, specifically for on-center donors.     

Nuclear ground states dressed with rf photons in Mössbauer–Zeeman 57Fe spectroscopy

We have applied the “dressed” state concept, developed in quantum electronics, to the situation in which spin 1/2 ground-state nuclear levels are coupled by rf photons. In particular, we have studied Mössbauer spectroscopy when there is Zeeman splitting of the nuclear levels and a further interaction due to an applied rf-radiation field when the rf frequency is in the neighborhood of the ground-state splitting. The dressed-state approach treats the coupling of the ground nuclear Zeeman levels, due to a radio frequency field, by considering the total system made up of: nucleus, static magnetic field, and rf field as one global quantum system. The energy levels and corresponding eigenstates of the system are calculated as a function of the rf frequency and the magnitude of the rf magnetic flux density. Mössbauer spectra are calculated for the ⁵⁷Fe case in which the source is subjected to both the static and radiation fields while the absorber nuclear levels are unsplit.

     

Optical and electronic properties of anisotropic parabolic quantum disks in the presence of tilted magnetic fields

In the present work, the electronic and optical properties of anisotropic parabolic quantum disks are studied in the presence of an applied magnetic field. For this goal, we first obtain the electron energy levels of an anisotropic parabolic quantum disk under axial, tilted, and in-plane magnetic fields. According to the results obtained for the energy levels reveal that there is no degeneracy at zero magnetic field due to symmetry breaking. With increasing the anisotropy, the energy level spacing increases. At a constant anisotropy, the energy levels splitting decreases with increasing tilt angle of magnetic field. The total refractive index changes decrease when the tilt angle of magnetic field and the anisotropy increase. Also, the total absorption coefficients increase as the tilt angle of magnetic field and anisotropy increase.     

Excitation spectrum of two correlated electrons in a lateral quantum dot with negligible Zeeman splitting

The excitation spectrum of a two-electron quantum dot is investigated by tunneling spectroscopy in conjunction with theoretical calculations. The dot made from a material with negligible Zeeman splitting has a moderate spatial anisotropy leading to a splitting of the two lowest triplet states at zero magnetic field. In addition to the well-known triplet excitation at zero magnetic field, two additional excited states are found at finite magnetic field. The lower one is identified as the second excited singlet state on the basis of an avoided crossing with the first excited singlet state at finite fields. The measured spectra are in remarkable agreement with exact-diagonalization calculations. The results prove the significance of electron correlations and suggest the formation of a state with Wigner-molecular properties at low magnetic fields.     

Optical absorption spectra and magnetic phase transitions in TbFe<Subscript>3</Subscript>(BO<Subscript>3</Subscript>)<Subscript>4</Subscript>

Optical absorption spectra of the trigonal crystal of TbFe₃(BO₃)₄ in the vicinity of the ⁷F₆ → ⁵D₄ transition in a Tb³⁺ ion were studied as a function of temperature (2–70 K) and magnetic field strength (0–60 kOe) at 2 K. The splitting of the excited states of Tb³⁺ due to both the magnetic ordering of iron and an external magnetic field was determined. Abrupt splitting of the absorption lines of Tb³⁺ at temperature T_N of the magnetic ordering of the subsystem of iron was revealed, suggesting that the nature of such splitting is not entirely magnetic.     

The coordinate of a singular point of the time correlation functions for a heteronuclear spin system of a crystal

The singularities of the time autocorrelation functions (ACFs) for a heteronuclear spin system of a crystal are investigated. Exact expressions are obtained for ten moments of the spectra of ACFs in the approximation of a self-consistent fluctuating field (SCFF) with arbitrary axial symmetry. These expressions are applied to determine the coordinate of the lowest singular point of these functions on the imaginary-time axis for a spin system with a dipole-dipole interaction (DDI). The leading corrections to this coordinate due to the correlation of local fields in real crystals are calculated. These corrections are determined by lattice sums with triangles of four bonds and pairs of four bonds. Numerical values of the coordinate are obtained for a LiF crystal in a magnetic field directed along three crystallographic axes. An increase in the coordinate of the singular point, which follows from the theory and leads to a faster falloff of the wings of the ACF spectra, qualitatively agrees with experiment.     

几种含吡啶环的双醛腙类化合物的结构与光谱性质

采用DFT/B3LYP方法在3-21+G基组下对4种含吡啶环的双醛腙类化合物进行基态(S_0)构型优化,并用单组态相互作用方法(CIS)优化四种化合物分子的激发态(S_1)结构,从理论上探讨了四种化合物的分子轨道能量、电子吸收和发射光谱等性质与结构的关系,并与实验值进行了对比,发现理论计算数据能够与实验结果基本一致.通过对分子中前线轨道能量的计算,揭示了不同取代基对材料光电活性的影响,即分子中的共轭体系增大,吸收光谱波长也随之红移.根据化合物的吸收和发射光谱的计算数据推测化合物D是这四种化合物中最可选的电子传输材料及光活性材料.     

几种含吡啶环的双醛腙类化合物的结构与光谱性质

采用DFT/B3LYP方法在3-21+G基组下对4种含吡啶环的双醛腙类化合物进行基态(S0)构型优化, 并用单组态相互作用方法(CIS)优化四种化合物分子的激发态(S1)结构, 从理论上探讨了四种化合物的分子轨道能量、电子吸收和发射光谱等性质与结构的关系, 并与实验值进行了对比, 发现理论计算数据能够与实验结果基本一致. 通过对分子中前线轨道能量的计算, 揭示了不同取代基对材料光电活性的影响, 即分子中的共轭体系增大, 吸收光谱波长也随之红移. 根据化合物的吸收和发射光谱的计算数据推测化合物D是这四种化合物中最可选的电子传输材料及光活性材料.     

Anisotropic p−ƒ mixing mechanism explaining anomalous magnetic properties in Ce monopnictides

Anomalously small crystalline field splitting in the paramagnetic region and extremely strong magnetic anisotropy in the ordered phases in CeSb and CeBi are explained based on the anisotropic mixing mechanism between the 4? states and the valence bands. In the paramagnetic region, the mixing gives the effective crystalline field splitting which is estimated to cancel the splitting of the point charge model in good agreement with experiment. The anisotropy energy of CeSb calculated by using the realistic valence bands is consistent with the strong anisotropy observed experimentally.     

Spin splitting of s and p states in single atoms and magnetic coupling in dimers on a surface

Electronic states of magnetic atoms (Mn, Fe, and Co) and artificially assembled dimers (Mn2, Fe2, and Co2) on a NiAl(110) surface were probed by scanning tunneling spectroscopy at 17 K. Resonance peaks characteristic of each adsorbed species were observed in the unoccupied density of states. Comparison of the measured spectra with calculations by density functional theory revealed spin splitting in the unoccupied states with s and p characters for the single magnetic adatoms and addimers. The magnitude of the resonance splitting for the adatoms increased with the calculated values of magnetic moments. The resonance structures for the addimers exhibited signatures of their internal magnetic coupling.     

Temperature effect on the threshold frequency of absorption in a quantum pseudodot

The threshold frequency of absorption in a quantum pseudodot under the influence of temperature and applied magnetic field is calculated. The threshold frequency of absorption is computed as a function of temperature and applied magnetic field. The linear and nonlinear dependence of the absorption threshold frequency on magnetic field and temperature has been showed. According to the results obtained from the present work, we find that the linear and nonlinear dependence of the absorption threshold frequency depends on used range of the temperatures and magnetic fields.     

Charge transfer excitons: dynamic theory of vibronic spectra

The vibronic spectra of charge transfer excitons (CTE) in a molecular one-component or alternatingly ordered two-component chain are treated in the framework of a dynamic approach (neglecting thermal excitations of the intramolecular vibrations). The model introduces two mechanisms of coupling between CTEs and vibrational quanta: (1) shift of the equilibrium positions of the nuclei in the ionized donor or acceptor; (2) change of the vibrational frequency in the ionized molecule. This model allows to generalize the simple CTE Hamiltonian and the vibronic Hamiltonian of Frenkel excitons. The linear optical susceptibility is calculated in the vibronic region (one CTE and one vibrational quantum). The double splitting of vibronics of CTEs was analyzed: (1) the splitting connected with the location of the intramolecular vibration on the donors or on the acceptors; (2) the splitting connected with the symmetry of the vibronic spectra (in the degenerate case). The general structure of the vibronic spectra of CTEs is established. It contains structureless absorption lines, which correspond to two-particle bands (the phonon is excited on a neutral molecule neighboring the donor or the acceptor) and Lorentz-type lines of one-particle states, which correspond to the bound propagation of the CTE and the phonon.     

Near-zero-field nuclear magnetic resonance

We investigate nuclear magnetic resonance (NMR) in near zero field, where the Zeeman interaction can be treated as a perturbation to the electron mediated scalar interaction (J?coupling). This is in stark contrast to the high-field case, where heteronuclear J?couplings are normally treated as a small perturbation. We show that the presence of very small magnetic fields results in splitting of the zero-field NMR lines, imparting considerable additional information to the pure zero-field spectra. Experimental results are in good agreement with first-order perturbation theory and with full numerical simulation when perturbation theory breaks down. We present simple rules for understanding the splitting patterns in near-zero-field NMR, which can be applied to molecules with nontrivial spectra.