Related papers: Predicting Lattice Phonon Vibrational Frequencies …
Phonon decoherence determines the characteristic timescales over which coherent lattice vibrations decay, making it a crucial process for understanding the non-equilibrium dynamics of crystal lattices after excitation by a pump pulse. Here,…
The development of two-dimensional materials has resulted in a diverse range of novel, high-quality compounds with increasing complexity. A key requirement for a comprehensive quantitative theory is the accurate determination of these…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
Bearing fault diagnosis in rotating machinery is critical for ensuring operational reliability, therefore early fault detection is essential to avoid catastrophic failures and expensive emergency repairs. Traditional methods like Fast…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…
Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…
In this talk we discuss a novel method, that we have presented in Ref. [1], to extract hadronic spectral densities from lattice correlators by using deep learning techniques. Hadronic spectral densities play a crucial role in the study of…
As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum…
Fault detection at rotating machinery with the help of vibration sensors offers the possibility to detect damage to machines at an early stage and to prevent production downtimes by taking appropriate measures. The analysis of the vibration…
Understanding phonon scattering by topological defects in graphene is of particular interest for thermal management in graphene-based devices. We present a study that quantifies the roles of the different mechanisms governing defect phonon…
Controlling crystalline material defects is crucial, as they affect properties of the material that may be detrimental or beneficial for the final performance of a device. Defect analysis on the sub-nanometer scale is enabled by…
The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of different polymorphs, and in addition, it plays an important role on…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
Propagating atomic vibrational waves, phonons, rule important thermal, mechanical, optoelectronic and transport characteristics of materials. Thus the knowledge of phonon dispersion, namely the dependence of vibrational energy on momentum…
We have performed first-principles calculations to study the lattice vibrational modes and their Raman activities in silicon nanowires (SiNWs). Two types of characteristic vibrational modes are examined: high-frequency optical modes and…
As a key property of hadrons, the total width is quite difficult to obtain in theory due to the extreme complexity of the strong and electroweak interactions. In this work, a deep neural network model with the Transformer architecture is…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…