Related papers: DynaPhoPy: A code for extracting phonon quasiparti…
Simulation of reasonable timescales for any long physical process using molecular dynamics (MD) is a major challenge in computational physics. In this study, we have implemented an approach based on multi-fidelity physics informed neural…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
In nanostructures phonon transport behaviour is distinctly different to transport in bulk materials such that materials with ultra low thermal conductivities and enhanced thermoelectric performance can be realized. Low thermal…
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…
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…
A Python program has been developed which fits a published detector-response model to SiPM charge spectra to characterise SiPMs. Spectra for SiPMs illuminated by low intensity pulsed light with Poisson-distributed number of photons and a…
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
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…
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.…
This work presents how first-principles simulations validated through experimental measurements lead to a new accurate prediction of the expected Raman shift as a function of strain in silicon. Structural relaxation of a strained primitive…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
We present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton-phonon coupling directly from the semi-empirical pseudopotential framework and…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
We present a new Monte Carlo method for obtaining solutions of the Boltzmann equation for describing phonon transport in micro and nanoscale devices. The proposed method can resolve arbitrarily small signals (e.g. temperature differences)…
In order to clarify the relationship between the phonon spectra of nanoparticles and their melting temperature, we studied in detail the size-dependent low energy vibration modes. A minimum model with atoms on a lattice and harmonic…