Related papers: Phonons from Density-Functional Perturbation Theor…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
To reach the next frontier in multimode nonlinear optics, it is crucial to better understand the classical and quantum phenomena of systems with many interacting degrees of freedom -- both how they emerge and how they can be tailored to…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
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…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
This paper presents ab inition calculations of the surface phonon spectra of GeSe layered semiconductor compound, based on the Density Functional Perturbation Theory (DFPT). The surface has been imitated by a structure of periodically…
We propose a harmonic linear response (HLR) method to calculate the phonon dispersion relations of two-dimensional (2D) layers from equilibrium simulations at finite temperature. This HLR approach is based on the linear response of the…
Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…