Related papers: Phonon Collapse and Second-Order Phase Transition …
We investigate the harmonic and anharmonic contributions to the phonon spectrum of lead telluride, and perform a complete characterization of how the anharmonic effects dominate the phonons in PbTe as temperature increases. This effect is…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
Recently, it has been found that crystalline tin selenide (SnSe) holds great potential as a thermoelectric material due to its ultralow thermal conductivity and moderate electronic transport performance. As thermoelectric application…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Nanoscale defects such as dislocations, have a significant impact on the phonon thermal transport properties in non-metallic materials. To unravel these effects, understanding of defect phonon modes is essential. Herein, at the atomic…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
Using nonequilibrium Monte Carlo simulations of the phonon Boltzmann transport equation, we study transient heat transfer in five indium-based two-dimensional monolayers: Janus monolayers In$_2$SeTe and In$_2$SSe, pristine InSe, and InSe…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTraP code has been largely used to efficiently calculate…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
After the synthesis of the carbon biphenylene network (C-BPN), research has increasingly focused on adapting elements from other groups of the periodic table to this lattice structure. In this study, the direction-dependent electronic,…
The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
The group IV-VI compound SnSe, with an orthorhombic lattice structure, has recently attracted particular interest due to its unexpectedly low thermal conductivity and high power factor, showing great promise for thermoelectric applications.…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…
Tin monoxide is an interesting two-dimensional material because of the rare oxide semiconductor with bipolar conductivity. However, the lower room temperature mobility limits the applications of SnO in the future. Thus, we systematically…
We theoretically investigate the mechanism of two-mode quadrature squeezing in regime of four-wave mixing in a \Lambda-scheme of three-level atoms embedded in a thermal reservoir. We demonstrate that the process of nonlinear transfer of…
We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theory. We extend and further improve the efficiency of the…
Nanostructured superlattices have been the focus of many researchers due to their physical and manipulatable properties. They aim to find promising materials for new electronic and thermoelectric devices. In the present study, we…