First-principles phonon calculations with phonopy and phono3py
A Togo - Journal of the Physical Society of Japan, 2023 - journals.jps.jp
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …
better predicted using first-principles phonon calculations by virtue of the progress of the …
The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …
Wigner formulation of thermal transport in solids
Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …
Design of sculptured SnS/g-C3N4 photocatalytic nanostructure for highly efficient and selective CO2 conversion to methane
Here, we demonstrate the SnS/gC 3 N 4 crystallized and nanostructured photocatalysts for
efficient and selective CO 2 conversion to CH 4 by engineered thermal evaporation and the …
efficient and selective CO 2 conversion to CH 4 by engineered thermal evaporation and the …
First-Principles Study of Anharmonic Lattice Dynamics in Low Thermal Conductivity : Evidence for a Large Resonant Four-Phonon Scattering
We report a study of the anharmonic lattice dynamics in low lattice thermal conductivity (κ l)
material AgCrSe 2 by many-body perturbation theory. We demonstrate surprisingly giant …
material AgCrSe 2 by many-body perturbation theory. We demonstrate surprisingly giant …
The origin of the lattice thermal conductivity enhancement at the ferroelectric phase transition in GeTe
The proximity to structural phase transitions in IV-VI thermoelectric materials is one of the
main reasons for their large phonon anharmonicity and intrinsically low lattice thermal …
main reasons for their large phonon anharmonicity and intrinsically low lattice thermal …
Anharmonicity measure for materials
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in
solids are often based on the harmonic approximation. However, this approximation is …
solids are often based on the harmonic approximation. However, this approximation is …
Ultralow lattice thermal conductivity enables high thermoelectric performance in BaAg2Te2 alloys
Due to the intrinsic low lattice thermal conductivity (κ L), AB 2 X 2 Zintl compounds with a P3-
M1 crystal structure have been demonstrated as potential thermoelectric candidates …
M1 crystal structure have been demonstrated as potential thermoelectric candidates …
Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of
Contradictory experiments have been reported about the dimensionality effect on the charge-
density-wave transition in 2H NbSe 2. While scanning tunneling experiments on single …
density-wave transition in 2H NbSe 2. While scanning tunneling experiments on single …
Optical phonon dominated heat transport: A first-principles thermal conductivity study of
Acoustic phonons with long mean free paths have long been believed to control the lattice
thermal conductivity κ L in solids dominantly. In this study, however, we demonstrate an …
thermal conductivity κ L in solids dominantly. In this study, however, we demonstrate an …