Theoretical Calculation of Drag Component of Tensor M in Quantizing Magnetic Field

All the previous homogeneous theories result in M_ΧΧ = 0 which are at variance with the experimental data. It is for this reason, previous theories have consistently used experimental value of M_ΧΧ in calculating thermopower tensor S. The inhomogeneous and non-equilibrium formalism proposed by Dyakin et al. was generalized to including both transverse and longitudinal modes of electron-phonon interaction and considering the broadening of the Landau level. The resulting formula gives theoretical values of M_ΧΧ for GaAs/AlGaAs heterojunctions which are in accord with experimental ,data at oscillation phases but (λ_p/)^l/2 times smaller than experimental data for T = 1.275 K, 2.937 K, 5.005 K and C = 0.20 where λ_p and are the phonon mean free path and effective thickness of the heterojunctions. By means of the semi-empirical formula of MzZ with extra factor (λ_p/)^l/2 in, phonon drag magnetothermopower can be calculated from theoretical values of M_yΧ and M_ΧΧ.     

LiNH2 的晶格动力学、介电性质和热力学性质第一性原理研究

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论计算了LiNH₂的晶格动力学、介电性质和热力学性质,得到了布里渊区高对称方向上的声子色散曲线和相应的声子态密度,分析了 LiNH₂的红外和拉曼活性声子频率,同时给出它的介电张量和玻恩有效电荷张量. 研究表明,LiNH₂存在小的各向异性,计算所得结果与实验值和其他理论值符合较好.最后,利用得到的声子态密度进一步预测了LiNH₂的热力学性质 关键词： 密度泛函理论 晶格动力学 热力学性质 第一性原理计算     

Field-theoretic approach to the properties of the solid state

The techniques of quantum field theory are used to investigate the thermodynamic ion displacement correlation function—or Green's function of the phonon field—in a crystal and especially in a metal. The structure of thermodynamic Green's functions is outlined and the method for solving for them at finite temperature is fully discussed.The analytic structure of the phonon Green's function is then considered. This function is shown to be bounded and invertible everywhere off the real axis; a spectral form is derived for its inverse. The symmetries imposed by the point group of the crystal are then discussed.Assuming small ionic oscillations, we find the inverse of the phonon Green's function as a linear function of the electronic contribution to the dielectric response function of the metal. This dielectric function is shown to be simply related to the longitudinal part of the conductivity tensor that gives the response of the electrons to the effective electric field in the metal. The assumption of translational invariance then leads to an explicit expression for the phonon Green's function in terms of this conductivity.The deformations in the lattice induced by an arbitrarily time varying external force are calculated in terms of the retarded phonon Green's function. In the static long wavelength limit the phonon Green's function yields the macroscopic elastic constants of the crystal. Their relation to the conductivity is exhibited, and several elastic constants are estimated. We also see that the complete phonon spectrum and the lifetimes of the phonon states may be calculated from this Green's function. A relation between the long wavelength acoustic attenuation in metals and the de conductivity is derived, which is in good agreement with recent experiments. Furthermore, the ions in a metal are shown to have a high-frequency oscillation along with the electrons, at essentially the electron plasma frequency.     

双层介电系统的Raman散射——ZnSe/玻璃和ZnSe/GaAs的表面声子模

本文实验观测了双层介电系统ZnSe/玻璃和ZnSe/GaAs的表面声子模,并利用极化场边界条件对上述体系的表面声子频率进行了计算。实验结果与计算结果符合得比较满意。     

Atomistic simulation of the motion of dislocations in metals under phonon drag conditions

The mobility of dislocations in the over-barrier motion in different metals (Al, Cu, Fe, Mo) has been investigated using the molecular dynamics method. The phonon drag coefficients have been calculated as a function of the pressure and temperature. The results obtained are in good agreement with the experimental data and theoretical estimates. For face-centered cubic metals, the main mechanism of dislocation drag is the phonon scattering. For body-centered cubic metals, the contribution of the radiation friction becomes significant at room temperature. It has been found that there is a correlation between the temperature dependences of the phonon drag coefficient and the lattice constant. The dependences of the phonon drag coefficient on the pressure have been calculated. In contrast to the other metals, iron is characterized by a sharp increase in the phonon drag coefficient with an increase in the pressure at low temperatures due to the α-∈ phase transition.     

Infrared reflectance spectrum of BN calculated from first principles

Using the linear response theory, vibrational and dielectric properties are calculated for c-BN, w-BN and h-BN. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings) are reported. All optic modes are identified and excellent agreement is found between the theory and experimental results. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that all the structures have a smaller lattice dielectric constants than those of the electronic contributions. Finally, the infrared reflectance spectrums are presented. Our theoretical results indicate that w-BN shows a similar reflectivity spectrum as c-BN. It is difficult to tell apart the wurtzite structure from the zinc blende phase by IR spectroscopy.     

γ-AlON晶体电子结构和光学性质研究

本研究在基于第一性原理的密度泛函理论(DFT)框架下, 采用局域密度近似(LDA)和赝势平面波方法, 计算了平衡结构尖晶石型γ -AlON的态密度和光学性质参数．结合表征电子结构的态密度, 分析了γ -AlON在0—30 eV范围内的复介电函数以及由其导出的折射率、反射谱、 吸收谱等．理论计算得出: γ -AlON零频介电常数ε₁(0)=2.60, 折射率n₀=1.61, 在红外到近紫外以及20.23 eV以上的紫外波段,其光吸收趋近于零, 表现为光学透明. 理论计算结果与相关实验数据相一致, 为γ -AlON在光学窗口及头罩材料等方面的应用提供了理论依据和参考.     

Inter- and intra-subband relaxation of hot electrons in GaAs/AlGaAs quantum wells

In this work, we have studied the inter- and intra-subband scattering of hot electrons in quantum wells using the hot electron-neutral acceptor luminescence technique. We have observed direct evidence of the emission of confined optical phonons by hot electrons excited slightly above the n=2 subband in GaAs/Al_0.37Ga_0.63As quantum wells. Scattering rates of photoexcited electrons via inter- and intra-subband LO phonon emission were calculated based on the dielectric continuum model. We found that, for wide wells with the Al composition of our experiments, both the calculated and experimental results suggest that the scattering of the electrons is dominated by the confined LO phonon mode. In the calculations, scatterings among higher subbands are also dominated by the same type of phonon at well width of 10 nm.     

Phonon images of crystals

Using the pair of coupled Boltzmann kinetic equations for 2D electron gas and bulk acoustic phonons we derive the explicit formula for the phonon drag voltage induced by a pulsed phonon beam. A point source producing very short bursts of monoenergetic phonons is considered. The time integrated signal of the phonon drag voltage is calculated numerically for 2D electron gas lying in a {001} plane. For the raster scanned source of phonons the pattern of induced voltage is obtained and compared to the suitable experimental pattern and to the calculated quasimomentum focusing image. For several phonon propagation directions the dependency of induced voltage on the phonon energy is studied and compared with the experimental results. The ratio of the strength of piezo-electric coupling to the deformation potential constant and the localization length of 2D electrons are fitted.     

Dielectric loss of half-doped manganite La_(0.5)Ca_(0.5)MnO_3

The dielectric loss tanδ of half-doped manganite La 0.5 Ca 0.5 MnO 3 is investigated using Green's function technique. The La 0.5 Ca 0.5 MnO 3 is described by the Kondo-lattice model in the double exchange limit, taking into account the Jahn-Teller distortion and the super-exchange interaction between the localized electrons. It is found that the intensity of tanδ decreases with increasing | ε JT |, V, and U. It is also observed that the transition temperature T P rises as | ε JT | and U increase. It is worth noting that T P remains unchanged and the strength of tanδ increases with increasing g. The calculated dielectric loss results are explained theoretically, and these behaviors are in qualitative agreement with the experimental results.     

High Phonon Frequency Approximation in the Calculation of Phonon Drag Magnetothermopower

At high magnetic fields and low temperatures the phonon drag magnetothermopower is dominated by phonons with energies much greater than k_BT. This fact is used to develop an approximate formula which can be evaluated in a few percent of the time required by the rigorous result. We show that the predominant contribution to the magnetothermopower comes from the transition process in which both the initial Landau level and the final Landau level have the same quantum number n = n'= n_f where nf distinguishes the level nearest to the Fermi energy. A double summation over n and n'can therefore be neglected. In the temperature range of 1.275 K to 5.005 K, all the HPFA results agree with the experimental data and the rigorous theoretical results qualitatively. At T = 2.495 and 2.937 K, the HPFA results arein fair quantitative accordance with the experimental data and the rigorous theoretical results.     

Transport properties of silicon

Electrical conductivity, thermal conductivity, and thermoelectric power of single-crystalline silicon are investigated at temperatures between 2 and 300 K. From the measured data we calculate the mean free path of electrons and phonons and separate diffusion part and phonon-drag part of the thermoelectric power. Using a new method, we evaluate the mean free path of those phonons which are responsible for the phonon drag effect.Dedicated to H.-J. Queisser on the occasion of his 60th birthday     

Phonon drag effect in three- and two-dimensional electron systems

The nonequilibrium phonon flow drags the electrons, and depending upon experimental conditions manifests itself in the acoustoelectric current, acoustomagnetic field or acoustoelectric field. The results of these phenomena in Sn, Al, Ga, Ag measured with SQUID technique are discussed. In the two-dimensional (2D) case the phonon drag is studied on the interface of bicrystals and on the cleavage (111) surface of Ge and on the inversion layer on (111) (100) planes of Si. In all these cases the phonon drag is about two orders of magnitude larger than in metals with the same charge density. This is due to the drag of surface electrons by nonequilibrium phonon of the whole specimen. The Kohn resonance of phonons with Fermi surface and topological transitions on Fermi surface of 2D electrons produced sharp singularities of phonon drag effect in 2D cases.     

Properties of strong-coupling magneto-bipolaron qubit in quantum dot under magnetic field

Based on the variational method of Pekar type, we study the energies and the wave-functions of the ground and the first-excited states of magneto-bipolaron, which is strongly coupled to the LO phonon in a parabolic potential quantum dot under an applied magnetic field, thus built up a quantum dot magneto-bipolaron qubit. The results show that the oscillation period of the probability density of the two electrons in the qubit decreases with increasing electron–phonon coupling strength α, resonant frequency of the magnetic field ω_c, confinement strength of the quantum dot ω_0, and dielectric constant ratio of the medium η; the probability density of the two electrons in the qubit oscillates periodically with increasing time t, angular coordinate φ_2, and dielectric constant ratio of the medium η; the probability of electron appearing near the center of the quantum dot is larger, and the probability of electron appearing away from the center of the quantum dot is much smaller.     

Zur Quantentheorie der Transportprozesse im Magnetfeld. III

In the presence of a transversal magnetic field the electric thermoelectric and thermal transportcoefficients are calculated, taking into account phonon drag. The calculations are based on the model of free electrons, phonons, and impurity scatterers. Starting from Kubo's formulae, and using truncation technique for Green's functions an integral equation (generalized transport equation) is developed. It is solved in the case of strong magnetic field. If phonon drag is neglected Titeica type formulae hold for all transportcoefficients. Phonon drag reduces the values in the sense that the electron-phonon-relaxation time is replaced by the sum of the electron-phonon- and phonon-scatterer-relaxation time.     

Lattice dynamics of cubic SrZrO3

Using density functional perturbation theory, the optical dielectric constant, Born effective charges and phonon dispersion curves of cubic SrZrO₃ have been calculated. The obtained dispersion curves show a soft phonon branch spreading from R to M points of the cubic Brillouin zone. An analysis based on the symmetry relationships indicates that the experimentally observed low-symmetry phases of SrZrO₃ can be considered as results of the soft mode condensation at R and M points.     

Dielectric linear response of magnetized electrons: Drag force on ions

The drag force on ions moving in a magnetized electron plasma is calculated in dielectric linear response. Various representations of the dielectric function ε(k, ω) are investigated for their suitability to display the limits for an infinite and a vanishing magnetic field. While the influence of the magnetic field is negligible in certain regions of k-space, it introduces in other regions a strong oscillatory structure in the dielectric function. This requires a careful treatment of the multidimensional integrations necessary for the drag force. The contributions from oscillatory integrands are treated by the saddle point method. Explicit results are obtained for the dependence of the drag force on the magnetic field, the direction of motion of the ion relative to the magnetic field, the shielding in the electron plasma, its density and the anisotropy of the electron temperature. The importance of the collective response of the electrons is investigated for limiting cases of the magnetic field. The validity of the linearization of the dielectric theory is checked by comparison with results obtained by numerical simulation of the nonlinear Vlasov-Poisson equation. For strong magnetic fields and low ion velocities, the simulations rather agree with the complementary binary collision model than with linear response.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural,elastic,electronic,optical,and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory.The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results.The second-order elastic constants and the other relevant quantities,such as the Young’s modulus,shear modulus,Poisson’s ratio,anisotropy factor,sound velocity,and Debye temperature,have been calculated.It is shown that this compound is mechanically stable after analysing the calculated elastic constants.Furthermore,the real and imaginary parts of the dielectric function and the optical constants,such as the optical dielectric constant and the effective number of electrons per unit cell,are calculated and presented.The phonon dispersion curves are derived using the direct method.The present results demonstrate that this compound is dynamically stable.     

Phonon drag resistivity of potassium

The phonon drag resistivity for potassium is calculated by solving the Boltzman equations for both the electrons and phonons as opposed to the conventional method of Ziman where the phonon equation is not considered. By an application of the Schwartz inequality we can show that the drag resistivity in the present formalism is larger than that obtained by the conventional method. We substantiate this result by numerical calculation for potassium at very low temperatures, using a realistic phonon spectrum obtained from inelastic neutron scattering data. Parts of this paper were presented as partial fulfilment for a Ph.D. degree at Cornell University. The work was partially supported by CSIR funding.