Related papers: Simulating the anharmonic phonon spectrum in criti…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibrational Hamiltonian, the classical phonon Green's function…
Spin-phonon interaction plays an important role in 2D magnetic materials and motivates the development of next-generation spin- and charge-dependent microelectronic devices. Understanding the spin-phonon interaction by tuning the growth…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
In this paper we revisit the onset of the instability of the solid state in classical systems within self-consistent phonon theory (SCPT). Spanning the whole phase diagram versus volume and versus pressure, we identify two different kinds…
Peierls-Boltzmann transport equation, coupled with third-order anharmonic lattice dynamics calculations, has been widely used to model lattice thermal conductivity ($\kappa_{l}$) in bulk crystals. However, its application to materials with…
Electron-phonon interactions (EPIs) represent a fundamental cornerstone of condensed matter physics, commanding persistent attention due to their pivotal role in driving novel quantum phenomena within low-dimensional materials. Here, we…
We solve for the finite temperature collective mode dynamics in the Holstein-double exchange problem, using coupled Langevin equations for the phonon and spin variables. We present results in a strongly anharmonic regime, close to a…
Phonon-phonon interactions are fundamental to understanding a wide range of material properties, including thermal transport and vibrational spectra. In conventional perturbative approaches, energy conservation during each microscopic…
Since the discovery of polar topological textures, achieving efficient control and manipulation of them has emerged as a significant challenge for their integration into nanoelectronic devices. In this study, we use second principles…
The temperature dependence of the phonon spectrum in the superconducting transition metal dichalcogenide 2H-NbS$_2$ is measured by diffuse and inelastic x-ray scattering. A deep, wide and strongly temperature dependent softening, of the two…
The features for the unsteady process of thermal equilibration ("the fast motions") in a one-dimensional harmonic crystal lying in a viscous environment (e.g., a gas) are under investigation. It is assumed that initially the displacements…
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…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
Halide perovskite (HP) semiconductors exhibit unique strong coupling between the electronic and structural dynamics. The high-temperature cubic phase of HPs is known to be entropically stabilized, with imaginary frequencies in the…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…