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

Based on the dielectric continuum model and transfer-matrix method, the completing polar optical phonon states in a wurtzite GaN-based superlattice (SLs) with arbitrary-layer complex bases are investigated. It is proved that $2^n$ types of…

We investigate the binding surface along the Bain path and phonon dispersion relations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni, Pd, Pt) for L12 and DO22 ordered phases from first principles by means of density…

We investigate in the framework of linear response theory the complete phonon dispersion, phonon induced electronic charge response, electron-phonon interaction and dielectric and infrared properties of the high-temperature superconductors…

In this paper, we compute the band structure of one- and two-dimensional phononic composites using the extended finite element method (X-FEM) on structured higher-order (spectral) finite element meshes. On using partition-of-unity…

First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…

Soft phonon modes in tetragonal CeCoSi, which undergoes a structural transition at $T_0=12$ K followed by antiferromagnetic order at $T_{\text{N}}=9.5$ K, have been investigated using high-resolution inelastic x-ray scattering. Pronounced…

We present a systematical method for obtaining analytical long-range embedded-atom potentials based on the lattice-inversion method. The potentials converge faster (exponentially) than Sutton and Chen's power-law potentials (Philos. Mag.…

We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…

Spectroscopy methods often require calculating the central frequency of a resonance line, that is usually implemented by finding a best fit to the spectrum by a line-shape function. Such an iterative procedure is slow and requires an…

We discuss implications of a recent experimental breakthrough which uses a fluorescence-doped flexible semiconducting polymer to construct a single-molecule sensor which can detect ultra-weak forces in the molecular environment, with a grey…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…

We propose a non-perturbative method for computing the renormalization constants of generic composite operators. This method is intended to reduce some systematic errors, which are present when one tries to obtain physical predictions from…

We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis…

We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress…

The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…

We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phonons with arbitrary wavevectors. The method is used to study…

First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…

We study graphene antidot lattices -- superlattices of perforations (antidots) in a graphene sheet -- using a model that accounts for the phonon-modulation of the $\pi$-electron hopping integrals. We calculate the phonon spectra of selected…

We present a study of the lattice dynamical properties of superconducting SrPt$_3$P ($T_c = 8.4$ K) via high-resolution inelastic x-ray scattering (IXS) and ab initio calculations. Density functional perturbation theory including spin-orbit…

Though extensively studied since the emergence of zincblende cubic A(B,C) semiconductor alloys (zb-SCA) in the sixties, the phonon mode behavior of Ga(As,P) remains a subject of debate to this day. Recently Zollner and co-authors reported…