Related papers: First-principles phonon physics using the Pheasy c…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
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…
The lattice dynamics of LaFeAsO_{1-x}F_{x} (x=0, 0.1) and PrFeAsO_{1-y} (y~0.1) are investigated using inelastic x-ray scattering and ab-initio calculation. Measurements of powder samples provide an approximation to the phonon DOS, while…
We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC…
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…