Phonon Thermal Transport in via Self-Consistent Perturbation Theory
Computing thermal transport from first-principles in UO 2 is complicated due to the
challenges associated with Mott physics. Here, we use irreducible derivative approaches to …
challenges associated with Mott physics. Here, we use irreducible derivative approaches to …
Capturing the ground state of uranium dioxide from first principles: Crystal distortion, magnetic structure, and phonons
Uranium dioxide (UO 2) remains a formidable challenge for first-principles approaches due
to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and …
to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and …
High-temperature and high-pressure thermoelasticity of hcp metals from ab initio quasiharmonic free energy calculations: The beryllium case
X Gong, A Dal Corso - Physical Review B, 2024 - APS
We present a systematic ab initio study of the temperature-and pressure-dependent
thermoelastic properties of hcp beryllium within the quasiharmonic approximation (QHA) …
thermoelastic properties of hcp beryllium within the quasiharmonic approximation (QHA) …
Full optimization of quasiharmonic free energy with an anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
We present a theory and a calculation scheme of structural optimization at finite
temperatures within the quasiharmonic approximation (QHA). The theory is based on an …
temperatures within the quasiharmonic approximation (QHA). The theory is based on an …
Benchmarking machine learning interatomic potentials via phonon anharmonicity
Abstract Machine learning approaches have recently emerged as powerful tools to probe
structure-property relationships in crystals and molecules. Specifically, machine learning …
structure-property relationships in crystals and molecules. Specifically, machine learning …
Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6
The enigmatic mechanism underlying unconventional high-temperature superconductivity,
especially the role of lattice dynamics, has remained a subject of debate. Theoretical …
especially the role of lattice dynamics, has remained a subject of debate. Theoretical …
Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics
Cubic phonon interactions are now regularly computed from first principles, and the quartic
interactions have begun to receive more attention. Given this realistic anharmonic …
interactions have begun to receive more attention. Given this realistic anharmonic …
Precisely computing phonons via irreducible derivatives
Computing phonons from first principles is typically considered a solved problem, yet
inadequacies in existing techniques continue to yield deficient results in systems with …
inadequacies in existing techniques continue to yield deficient results in systems with …
Optical pulse-induced ultrafast antiferrodistortive transition in SrTiO3
The ultrafast dynamics of the antiferrodistortive phase transition in perovskite SrTiO 3 is
monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we initiate …
monitored via time-domain Brillouin scattering. Using femtosecond optical pulses, we initiate …
[HTML][HTML] Temperature-dependent elastic constants of thorium dioxide probed using time-domain Brillouin scattering
We report the adiabatic elastic constants of single-crystal thorium dioxide over a temperature
range of 77–350 K. Time-domain Brillouin scattering, an all-optical, non-contact picosecond …
range of 77–350 K. Time-domain Brillouin scattering, an all-optical, non-contact picosecond …