铁的原子间相互作用及声子谱

根据近年发展起来的Mbius变换方法,从铁的结合能出发,反演计算出铁中原子间的相互 作用势.利用得到的相互作用势直接计算了原子力常数,并进而计算了铁的声子谱.计算中发 现,在研究铁中原子间相互作用时,仅考虑二体相互作用是不够的,还必须考虑三体相互作 用,采用Slater-Kirkwood型三体势,计算结果表明,在考虑三体势后,在三个主要对称方 向［1００］,［11０］,［111］上,计算结果与实验值得到了满意的符合. 关键词： 原子间相互作用势 声子谱 Mbius变换     

TiC lattice dynamics from ab initio calculations

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in a supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes. Received 23 February 1998     

Ab initio lattice dynamics and elastic constants of ZrC

Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are determined from the Hellmann-Feynman forces induced by atomic displacements in a 222 supercell. The elastic constants are found using the deformation method and successfully compare with experimental data. Received 2 July 1999 and Received in final form 26 November 1999     

Theoretical study of phonon spectra in ferromagnetic nanoparticles

Based on the spin-phonon model we analyze the influence of surface and size effects on the phonon properties of ferromagnetic nanoparticles. A Green's function technique in real space enables us to calculate the renormalized phonon energy and its damping depending on the temperature and the anharmonic spin-phonon interaction constants. With decreasing particle size the phonon energy can decrease or increase for different surface spin-phonon interaction constants, whereas the damping increases always. The influence of an external magnetic field is discussed, too. The theoretical results are in reasonable accordance to experimental data.     

Phonon Dispersion in Equiatomic Li-Based Binary Alloys

The computations of the phonon dispersion curves （PDC） of four equiatomic Li-based binary alloys, namely Li0.5Na0.5, Li0.5K0.5, Li0.5Rb0.5 and Li0.5Cs0.5, to second order in the local model potential is discussed in terms of the real-space sum of Born von Karman central force constants. Instead of the concentration average of the force constants of metallic Li, Na, K, Rb and Cs, the pseudo-alloy atom （PAA） is adopted to compute directly the force constants of four equiatomic Li-based binary alloys. The exchange and correlation functions due to Hartree （H） and Ichimaru-Utsumi （IU） are used to investigate the influence of screening effects. The phonon frequencies of four equiatomic Li-based binary alloys in the longitudinal branch are more sensitive to the exchange and correlation effects in comparison with the transverse branches. However, the frequencies in the longitudinal branch are suppressed due to IU-screening function than the frequencies due to static H-screening function.     

Symmetry constraints on phonon dispersion in graphene

We calculate the phonon dispersion for graphene with interactions between the first, second, and third nearest neighbors in the framework of the Born-von Karman model taking into account the constraints imposed by the lattice symmetry. Analytical expressions give the nonzero sound velocity for the out-of-plane (bending) mode. The dispersion of four in-plane modes is determined by coupled equations. Values of the force constants are found in fitting with frequencies at critical points and elastic constants measured on graphite.     

Vibrational properties of single-wall BC3 nanotubes

The phonon dispersions of single-wall BC₃ nanotubes with any chirality are calculated within a symmetry-based force constant model of the lattice dynamics. Based on the non-symmorphic symmetry group of the BC₃ tubes, the symmetries and number of the Raman- and infrared-active modes at Γ point of the one-dimensional Brillouin zone are given. The neighbor atom-atomic interaction force constants are recalculated by fitting them to the experimental phonon energy-dispersion curves of honeycomb BC₃ sheet. The frequencies of the optically active modes are presented as the function of diameters and chiralities for BC₃ tubes. The obtained phonon density-of-states spectra, phonon dispersion relations, and vibrational patterns of the zone-center phonons are presented and discussed in detail. The calculated frequencies of infrared-active modes are compared with the experimental values reported in the literature. The results provide comprehensive information about the vibrational properties of the BC₃ tubes and shed light on the interpretation of Raman scattering and infrared spectroscopies.     

Three-body interactions,rotational invariance and the elastic consistency of lattice dynamical models for face-centred tetragonal indium

The origin of the elastic inconsistency ofdaf, mas andgtf models for non-cubic solids and the failure of their force constants to comply with all the rotational invariance conditions are analysed by resolving the atomic displacements of face-centred tetragonal indium along three mutually perpendicular directions. It is shown that a lattice dynamical model suffers from these deficiencies as a consequence of its neglect of three-body interactions as well as the mixed neighbour interactions associated with the angular forces, while thecgw model which incorporates both these interactions is elastically consistent and its potential energy rotationally invariant. The degree of equivalence that exists among the force constants ofdaf, mas, gtf andcgw models, the distortions introduced by the elastic inconsistency into the phonon dispersion curves of fct indium as well as the consequences of imposing the rotational invariance conditions on the force constants of a lattice dynamical model are discussed.     

An analytical expression for Eg and Ag modes of pyrochlores

A general analytical expression has been derived for E_g and A_1g modes in terms of stretching and bending force constant for cubic pyrochlore structure compounds. The expression has been applied to different pyrochlore oxides accounting six stretching and four bending force constants. The calculation of E_g and A_1g mode has been carried out by using the earlier reported values of force constants for titanates, hafnates and stannates. The analytical expression can be applied to any pyrochlore structure compounds for evaluating and assigning E_g and A_1g mode if the interatomic force constants are already known.     

A symmetry-adapted force-constant lattice-dynamical model for single-walled carbon nanotubes

We develop a lattice-dynamical model based on the screw symmetry of single-walled carbon nanotubes that allows for reducing the size of the dynamical matrix to six, for all tube chiralities. The model uses force constants derived from fitting to the phonon dispersion of 2D graphite. We present the calculation procedure in a clear and transparent way, making the model easier to follow. We calculate the phonon dispersions of a number of nanotubes of different chiralities. The splitting of two highest Raman active modes and the radial breathing mode frequency are studied by changing the tube diameter and chirality.     

Vibrational, dielectric and scintillation properties of YAlO3

Vibrational and dielectric properties of YAlO₃ are investigated within the framework of density functional perturbation theory. The calculated zone center phonon frequencies and dielectric constants are in good agreement with available experimental data. Based on the theoretical values of the dielectric constants and the highest longitudinal IR phonon energy and using the phenomenological model of Lempicki and Wojtowicz, we investigate the scintillation properties of the YAlO₃.     

Phonon dispersions in random alloys: a method based on special quasi-random structure force constants

In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have developed a method to calculate the dynamical matrix, with respect to the wavevector space of the ideal lattice, by averaging over the force constants of a special quasi-random structure. Without additional approximations beyond standard density functional theory, the present scheme takes into account the local atomic position relaxations, the composition disorder, and the force constant disorder in a random alloy. Numerical results are presented for disordered Cu(3)Au, FePd, and NiPd and good agreement between the calculations and the inelastic neutron scattering data is observed.     

Localized modes in a one-dimensional sphalerite-structure lattice with anharmonicity

The nonlinear localized vibrational modes of a one-dimensional atomic chain with two periodically alternating masses and force constants are analytically investigated using a discrete multiple-scale expansion method. This model simulates a row of atoms in the <1 1 1>-direction of sphalerite, or zinc blende, crystals. Owing to the structural asymmetry, the vibrational amplitude is governed by a perturbed nonlinear Schr?dinger equation instead of the standard one found in one-dimensional lattices with two alternating masses but uniform force constant. Although the stationary localized modes with carrier wavevector at the Brillouin-zone boundary are similar to those of ionic lattices, the moving localized modes with wavevectors within the zone are different owing to the perturbation. The calculation shows that the height of the moving localized modes in this lattice dampens with time. Received 14 May 2001 and Received in final form 12 July 2001     

Dispersive phonon imaging of InAs

The phonon-focusing patterns of ballistic phonons in InAs are measured in the frequency range 0.1 to 1 THz, in an effort to test the global validity of lattice dynamics models for this semiconductor. Phonon caustic patterns depend sensitively on the shapes of constant frequency surfaces. Several tunnel-junction detectors with sensitivity onsets in this frequency range are used to measure dispersive shifts in the phonon caustics. The measured caustic positions are compared to those predicted by rigid-ion and bond-charge models. Similar to the case of InSb studied by Hebboul and Wolfe, a 6-parameter bond-charge model (BCM)-with force constants determined by neutron, X-ray, and Raman scattering-reproduces the phonon-imaging data both qualitatively and quantitatively. Comparisons of the focusing patterns with an 11-parameter rigid-ion model (RIM) do not show good agreement. New structures are predicted in the phononfocusing patterns at frequencies above about 1.2 THz — presently outside our experimental range-which are highly sensitive to the theoretical modeling.     

A model for vibrational properties of the atomic interface in A/B fcc metals

The motivation of this theoretical work is to introduce a model calculation for the elastic waves scattering and coherent phonon transport at an atomic nanojunction between face-centered cubic (fcc) leads. The model system A/B consists of two perfect semi-infinite fcc leads A and B, oriented in the same direction and joined by an atomic interface. It is applied to the system Cu/Ni and its inverse Ni/Cu. A theoretical approach based on the matching method is used to study the dynamics of the system A/B.     

Magnon-TA phonon interaction and the specific heat during the premartensitic transformation in ferromagnetic Ni2MnGa

From the basic spin electron-phonon coupling, we deduced the magnon-TA phonon interaction in the Ni₂MnGa alloy instead of the magnetoelastic coupling between the magnetization and the amplitude of the TA phonon and suggested that the premartensitic transformation (PT) can be driven by the one-magnon-one-TA phonon interaction. Based on the established interaction Hamiltonian, the specific heat varying with the temperature has been calculated and the specific heat anomaly at the PT temperature has been predicated to make a great contribution to the latent heat during the PT because of the strong magnon-phonon interaction. The PT latent heat has been evaluated to be about 5 J/mol which is in agreement with the experimental results measured [Planes et al. Phys. Rev. Lett. 79 (1997) 3926].     

Energy of a Polaron in a Wurtzite Nitride Finite Parabolic Quantum Well

The effects of electron-phonon interaction on energy levels of a polaron in a wurtzite nitride finite parabolic quantum well （PQW） are studied by using a modified Lee-Low-Pines variational method. The ground state, first excited state, and transition energy of the polaron in the GaN/Al0.3Ga0.7N wurtzite PQW are calculated by taking account of the influence of confined LO（TO）-like phonon modes and the half-spaee LO（TO）-like phonon modes and considering the anisotropy of all kinds of phonon modes. The numerical results are given and discussed. The results show that the electron-phonon interaction strongly affects the energy levels of the polaron, and the contributions from phonons to the energy of a polaron in a wurtzite nitride PQW are greater than that in an A1GaAs PQW. This indicates that ehe electron-phonon interaction in a wurtzite nitride PQW is not negligible.     

First-principles study of lattice dynamics of LiFePO4

Lattice dynamics of lithium iron orthophosphate (LiFePO₄) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO₄, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.     

First-principles lattice dynamics,thermodynamics, and elasticity of Cr2O3

We present the calculation of the lattice dynamics of chromia (Cr₂O₃), a typical Mott–Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Grüneisen constant, and elastic constants are calculated as functions of temperature.     

Effect of magnon-phonon interaction on phonon damping of two-dimensional Heisenberg ferromagnetic system at finite temperature

A magnon-phonon interaction model is developed on the basis of a two-dimensional square Heisenberg ferromagnetic system. By using Matsubara Green function theory we studied the transverse and longitudinal acoustic phonon dampings and calculated the transverse and longitudinal acoustic phonon damping curves on the main symmetric point and line in the first Brillouin zone. It is found that on the line Δ there is no damping for transverse acoustic phonon and on the line Z there is no damping for longitudinal acoustic phonon. In the first Brillouin zone the damping of transverse acoustic phonons is at least one order larger than that of longitudinal acoustic phonons. The influences of various parameters on transverse and longitudinal acoustic phonon dampings are discussed and the lifetime and the density of state of transverse and longitudinal acoustic phonons are explored as well according to the relation of the phonon damping and its lifetime and the relation of the phonon damping and its density of state.