Related papers: First-principles phonon physics using the Pheasy c…
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying $J^P=1/2^-$…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
First-order optimization algorithms can be considered as a discretization of ordinary differential equations (ODEs) \cite{su2014differential}. In this perspective, studying the properties of the corresponding trajectories may lead to…
The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
The search for fractionalization in quantum spin liquids largely relies on their decoupling with the environment. However, the spin-lattice interaction is inevitable in a real setting. While the Majorana fermion evades a strong decay due to…
In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
Effective field theories provide a formalism for categorizing low-energy effects of a high-energy fundamental theory in terms of the low-energy degrees of freedom. This process has been well established in mapping the fundamental theory of…
Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
One of the major difficulties in employing phase field crystal (PFC) modeling and the associated amplitude (APFC) formulation is the ability to tune model parameters to match experimental quantities. In this work we address the problem of…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
Exotic nondiffusive heat transfer regimes such as the second sound, where heat propagates as a damped wave at speeds comparable to those of mechanical disturbances, often occur at cryogenic temperatures (T) and nanosecond timescales in…
The main purpose of the present paper is to solve the thermodynamic inconsistencies that result when deriving equivalent micropolar models of periodic beam-lattice materials through standard continualization schemes. In fact, this technique…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…