LiFeAs超导体中磁性与声子软化

运用第一性原理密度泛函理论研究了铁基超导体LiFeAs的电子结构和声子谱.计算得到的LiFeAs基态具有涨落的条型反铁磁构型.通过比较LiFeAs在非磁态与条形反铁磁态下的声子态密度,发现,LiFeAs中各向异性自旋互作用的竞争产生了不稳定的自旋密度波和部分晶格位置弛豫,导致Fe和As原子振动模式的软化,从而提高电声子耦合强度.因此,自旋-声子互作用对非常规超导电性有重要贡献. 关键词： 铁基超导体 反铁磁序 超导电性 电声子耦合     

Rashba效应影响下量子点中弱耦合束缚极化子的性质

采用改进的线性组合算符和幺正变换的方法研究了Rashba效应影响下量子点中弱耦合束缚极化子的性质,导出了Rashba效应影响下量子点中弱耦合束缚极化子的振动频率、有效质量、基态分裂能和相互作用能。数值计算结果表明随Rashba自旋-轨道耦合常数的增加,由于声子作用产生的附加能量能对零磁场时自旋分裂能的影响占有绝对优势。库仑势对束缚极化子的基态能量的影响同时也占有绝对优势。所以,研究Rashba自旋轨道相互作时声子的影响不可忽略。     

Rashba效应影响下量子点中弱耦合束缚极化子的性质

采用改进的线性组合算符和幺正变换的方法研究了Rashba效应影响下量子点中弱耦合束缚极化子的性质,导出了Rashba效应影响下量子点中弱耦合束缚极化子的振动频率、有效质量、基态分裂能和相互作用能。数值计算结果表明随Rashba自旋-轨道耦合常数的增加,由于声子作用产生的附加能量能对零磁场时自旋分裂能的影响占有绝对优势。库仑势对束缚极化子的基态能量的影响同时也占有绝对优势。所以,研究Rashba自旋轨道相互作时声子的影响不可忽略。     

Effect of electron-phonon interaction on surface states in zinc-blende GaN,AlN, and InN under pressure

A variational approach is used to study the surface states of electrons in a semi-infinite polar semiconductor under hydrostatic pressure. The effective Hamiltonian and the surface-state levels are derived including the effects of electron-optical phonon interaction and pressure. The numerical computation has been performed for the surface-state energies versus pressure for zinc-blende GaN, AlN, and InN. The results show that the effect of electron-optical phonon interaction lowers the surface-state energy. It is also found that the effect of electron-surface optical phonon interaction is much bigger than the effect of electron-half space longitudinal optical phonon interaction for surface-state levels. It indicates that the surface-state energies and the influence of electron-phonon interaction increase with pressure obviously.Received: 12 June 2003, Published online: 22 September 2003PACS: 63.20.Kr Phonon electron and phonon-phonon interactions - 71.38.-k Polarons and electron-phonon interactions - 73.20.At Surface states, band structure, electron density of states     

Spin-dependent transport through quantum dot with inelastic interactions

Using the Keldysh nonequilibrium Green function method, we theoretically investigate the electron transport properties of a quantum dot coupled to two ferromagnetic electrodes, with inelastic electron-phonon interaction and spin flip scattering present in the quantum dot. It is found that the electron-phonon interaction reduces the current, induces new satellite polaronic peaks in the differential conductance spectrum, and at the same time leads to oscillatory tunneling magnetoresistance effect. Spin flip scattering suppresses the zero-bias conductance peak and splits it into two, with different behaviors for parallel and anti-parallel magnetic configuration of the two electrodes. Consequently, a negative tunneling magnetoresistance effect may occur in the resonant tunneling region, with increasing spin flip scattering rate.     

Electron-phonon interaction at the Si(111)-7 x 7 surface

It is shown that electron-phonon interaction provides a natural explanation for the unusual band dispersion of the metallic surface states at the Si(111)-(7 x 7) surface. Angle-resolved photoemission reveals a discontinuity of the adatom band at a binding energy close to the dominant surface phonon mode at h(omega0) = 70 meV. This mode has been assigned to adatom vibrations by molecular dynamics calculations. A calculation of the spectral function for electron-phonon interaction with this well-defined Einstein mode matches the data. Two independent determinations of the electron-phonon coupling parameter from the band dispersion and from the temperature-dependent phonon broadening yield similar values of lambda = 1.09 and lambda = 1.06.     

The longitudinal magnetophonon effect in semiconductors containing magnetic impurities

The dependence of longitudinal magnetoresistance on magnetic field in semiconductors containing magnetic impurities is investigated theoretically. The calculation takes into account the scattering of electrons on magnetic impurities and on optical phonons. The inelastic optical phonon scattering itself is responsible for magnetophonon oscillations of the magnetoresistance, the extremes of these oscillations occuring when energy distance between Landau levels is equal to the energy of optical phonon, $\text{h}\text{?}$ω₀. The scattering on magnetic impurities may lead to spin flip electronic transitions. The spin flip electronic transitions manifest themselves as additional minima on the oscillatory picture of magnetoresistance. These new minima occur when the energy separation between spin-split Landau levels is equal to $\text{h}\text{?}$ω₀.     

Level splitting in semimagnetic semiconductors under spin-magnetophonon resonance conditions

The splitting of electronic levels in quantum wells of semimagnetic semiconductors typically characterized by large effective g factors is analyzed theoretically. They are found to be capable of supporting resonance, provided the Zeeman spin-level splitting is equal to the energy of the longitudinal optical phonon ?ω_‖. The resonance condition can be written as ?ω_‖ = gμ_B B. This condition can be satisfied by choosing the magnetic field Bsuch that the sum of the energies of the lowest spin level and the optical phonon coincides with the energy of the highest level. It is shown that these two degenerate energy levels should experience mutual repulsion. The magnitude of the corresponding splitting depends on both the electron-phonon and spin-orbit interactions in semiconductors; moreover, it turns out substantially lower than the Zeeman energy gμ_B B. Resonant passage of light through and its reflection from a quantum well are considered as one of possible ways to observe this energy level splitting.     

Lattice dynamic effects in electron paramagnetic resonance

The electron-phonon interaction for a paramagnetic impurity in an insulating crystal is derived and from that an electron-electron interaction in a higher order is considered. An attempt is made to provide a unified presentation of the effect of phonons on the parameters measured in an electron-paramagnetic resonance experiment. The phonon-induced corrections to the zero-field splitting, the hyperfine field, the superhyperfine splitting and line intensities is reviewed theoretically along with experimental data. Both the point charge and covalent models are discussed. The effect of local and resonance modes is calculated and discussed in terms of isotope effect. Some related problems of the energy levels, dispersion, screening and phonon force are also included in appendices.     

Ferromagnetism and electron-phonon coupling in the manganites

The physics of ferromagnetic doped manganites, such as La 1-x Ca x MnO 3 with x ≈ 0.2-0.4, is reviewed. The concept of double exchange is discussed within the general framework of itinerant electron magnetism. The new feature in this context is the coupling of electrons to local phonon modes. Emphasis is placed on the quantum nature of the phonons and the link with polaron physics. However it is stressed that the manganites fall into an intermediate coupling regime where standard small-polaron theory does not apply. The recently-developed many-body coherent potential approximation is able to deal with this situation and Green's recent application to the Holstein double-exchange model is described. Issues addressed include the nature of the basic electronic structure, the metal-insulator transition, a unification of colossal magnetoresistance, pressure effects and the isotope effect, pseudogaps in spectroscopy and the effect of electron-phonon coupling on spin waves.     

Electron—Phonon Interaction,Phonon and Electronic Structures of Layered Electride Ca2N

The phonon and electronic properties, the Eliashberg function and the temperature dependence of resistance of electride Ca₂N are investigated by the DFT-LDA (density functional theory in local density approximation) plane-wave method. The phonon dispersion, the partial phonon density of states and the atomic eigenvectors of zero-center phonons are studied. The electronic band dispersion and partial density of states conclude that Ca₂N is a metal and the Ca 3p, 4s and N 2p orbitals are hybridized. For the analysis of an electron-phonon interaction and its contribution of the Eliashberg function to resistance was calculated and a temperature dependence of resistance due to electron-phonon interaction was found.

     

铁基氟化物超导体SrFe_(1-x)Co_xAsF(x=0,0.125)声子特性的第一性原理计算研究

采用基于第一性原理的平面波赝势方法,计算了铁基氟化物及其钴掺杂超导体SrFe1-xCoxAsF(x=0,0.125)在四方非磁态与正交条纹反铁磁态下的声子谱(声子色散曲线、声子态密度)及电-声子耦合常数.计算发现:条纹反铁磁相互作用下的自旋-声子耦合效应强于电-声子耦合作用使声子谱的宽度减小;自旋效应使声子的有效质量增加导致条纹反铁磁态下Fe原子与As原子的耦合振动频率减小.另外,掺杂和自旋效应是提高电-声子耦合常数的两个有效方法,但计算所得超导转变温度远小于实验测量值,表明铁基超导电性非简单的电-声子耦合配对机理.     

Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.     

Coupling of electrons and phonons in a doped antiferromagnet

It is well-known that low-energy electronic excitations in high-T _c superconductors have energies of the order of the exchange couplingJ, i.e. of the same order as the phonon energies. Therefore, low-energy electronic excitations and phonons should strongly influence each other. To investigate this problem we consider a coupled electron-phonon system. For the electronic degrees of freedom we start from the three band Hubbard or Emery model. In analogy to the transformation of the three band Hubbard model to thet?J model, studied by Zhang and Rice, we derive an effective electron-phonon interaction. Its electronic degrees of freedom are those of thet?J model which couple to the phonons of the original system. The coupling of electrons and phonons is discussed by means of the phonon Green function for a breathing-like mode.     

Positive magnetoresistance due to conduction-band splitting in EuSe and EuTe

A positive magnetoresistance observed in _n-type EuSe and EuTe samples is explained by the effect of spin splitting of the conduction band on nonmagnetic scattering.     

Ab initio investigation of photoinduced non-thermal phase transition in β-cristobalite

Using the linear-response method, we investigate the phonon properties of β-cristobalite crystal under electronic excitation effect. We find that the transverse-acoustic phonon frequency becomes imaginary as the electron temperature is increased, which means that the lattice of β-cristobalite becomes unstable under intense laser irradiation. In addition, for the optic phonon mode, the LO(H)–TO(H) splitting disappears when the electronic temperature reaches a certain value,corresponding to the whole transverse-acoustic phonon branches becoming negative. It means that the electronic excitation destroys the macroscopic electric field of β-cristobalite. Based on the calculated phonon band structures, some thermodynamic properties are calculated as a function of temperature at different electronic temperatures. These investigations provide evidence that non-thermal melting takes place during a femtosecond pulse laser interaction with β-cristobalite.     

Splitting and Restoration of Kondo Peak in a Deformed Molecule Quantum Dot Coupled to Ferromagnetic Electrodes

We adopt the nonequilibrium Green＇s function method to theoretically study the Kondo effect in a deformed molecule, which is treated as an electron-phonon interaction （EPI） system. The self-energy for phonon part is calculated in the standard many-body diagrammatic expansion up to the second order in EPI strength. We find that the multiple phonon-assisted Kondo satellites arise besides the usual Kondo resonance. In the antiparallel magnetic configuration the splitting of main Kondo peak and phonon-assisted satellites only happen for asymmetrical dot-lead couplings, but it is free from the symmetry for the parallel magnetic configuration. The EPI strength and vibrational frequency can enhance the spin splitting of both main Kondo and satellites. It is shown that the suppressed zero-bias Kondo resonance can be restored by applying an external magnetic field, whose magnitude is dependent on the phononic effect remarkably. Although the asymmetry in tunnel coupling has no contribution to the restoration of spin splitting of Kondo peak, it can shrink the external field needed to switch tunneling magnetoresistance ratio between large negative dip and large positive peak.     

Inelastic light scattering in the Eu and Yb monochalcogenides

Multiphonon inelastic light scattering has been investigated in the magnetically ordering Eu and in the diamagnetic Yb monochalocogenides. All aspects of this scattering suggest that the multi-phonon lines results from recombination during time resolved relaxation ot the excited “hot” electron. The multiphonon scattering in these compounds is therefore interpreted by a two-step process of absorption followed by emission (hot luminescence). The observation of zone-center and zone-boundary multiphonon scattering is related to the electron-phonon coupling which is dependent on the kinetic energy of the excited photo-electron. Hence, with excitation into the bottom of the conduction band the coupling to the phonon system is dominated by the Fröhlich polaron concept, leading to zone-center LO scattering, whereas at higher excitation energies the electron-phonon coupling is no longer selective and is dependent primarily on the LO phonon density of states. The relaxation process and the electron-phonon coupling are strongly dependent on magnetic order. However, by comparison of the Eu monochalcogenides with the corresponding Yb compounds it is evident that the general phenomenon of multiphonon scattering in these compounds is independent of a spin system and is determined alone by the unique band structure.     

The electron-phonon interaction and itinerant electron magnetism

An attempt is made to systematically explore the close relation between the magnetic and the lattice properties in a metal. We ask the following two questions. The first is how the magnetic properties are involved in determining the lattice properties such as volume, structure, elasticity, and phonon frequency in a metal. The second is the opposite to the first: How can the electron-phonon interaction affect the magnetic properties in a metal? Various aspects of these two problems are systematically discussed from a unified point of view based on the jellium model with some extension to simulate real metals. With regard to the first problem, the basis of our discussion is the observation that since the screening of the ion-ion interaction depends on the exchange interaction between electrons, and in the ferromagnetic state on magnetization in addition, the magnetic properties of a metal are quite intimately reflected on its phonon frequency. Thus, we reveal, for instance, how sensitively the magnetic properties are to be involved in the ordinary phonon mechanism of thermal expansion and then, under what condition such phonon mechanism can give rise to the Invar behavior in the ferromagnetic state of a metal. As for the second problem, starting from a comprehensive analysis of the free energy of an interacting metallic electron-phonon system, we show the effect of the electron-phonon interaction on magnetism of a metal is of fundamental importance. We show, for instance, how phonons can be responsible for the Curie-Weiss like temperature dependence of the spin susceptibility in a ferromagnetic metal.