相关论文: Linearized force constants method for lattice dyna…

The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to…

The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…

The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…

We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…

The study of phonon coupling in doped semiconductors via electrical transport measurements is challenging due to unwanted temperature-induced effects such as dopant ionisation and parallel conduction. Here, we study phonon scattering in 2D…

An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…

The lattice dynamics for NiCo, NiFe, NiFeCo, NiFeCoCr, and NiFeCoCrMn medium to high entropy alloy have been investigated using the DFT calculation. The phonon dispersions along three different symmetry directions are calculated by the…

We report here first extensive measurements of the temperature dependence of phonon density of states of BaFe2As2, the parent compound of the newly discovered FeAs-based superconductors, using inelastic neutron scattering. The experiments…

Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…

Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically…

In this study, we present a comprehensive analysis of the Raman active phonon modes in orthorhombic LaInO$_3$ based on a combination of polarization-angle resolved Raman spectroscopy and density functional theory calculations. By using…

The HPQCD collaboration has a program for determining the fundamental constants of the Standard Model Lagrangian from lattice QCD. The most accurate method of doing this uses the n_f=2+1 improved staggered MILC ensembles with chiral fitting…

We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…

It is shown that the nearest neighbor coupling between the carbon atoms is not enough to reproduce the phonon spectrum as observed in graphene, the second neighbor force constant is essential. For completeness we have rederived the phonon…

We use polarization-resolved Raman scattering to study lattice dynamics in NaFe$_{0.53}$Cu$_{0.47}$As single crystals. We identify 4 $A_{1g}$ phonon modes at 125, 172, 183 and 197 cm$^{-1}$, and 4 $B_{3g}$ phonon modes at 101, 138, 173, 226…

Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the…

The quartic force field of SO$_3$ was computed fully ab initio using coupled cluster (CCSD(T)) methods and basis sets of up to $spdfgh$ quality. The effect of inner-shell correlation was taken into account. The addition of tight $d$…

We develop a low-energy continuum model for phonons in twisted moir\'e bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of…

The present review includes the description of theoretical methods for the investigations of the spectra of hydrogen-like systems. Various versions of the quasipotential approach and the method of the effective Dirac equation are…