Related papers: Anharmonic quantum thermal transport across a van …
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
Understanding lattice dynamics is crucial for effective thermal management in high-power electronic devices because phonons dominate thermal transport in most semiconductors. This study utilizes complementary inelastic X-ray and neutron…
Recent studies reveal that four-phonon scattering is generally important in determining thermal conductivities of solids. However, these studies have been focused on materials where thermal conductivity $\kappa$ is dominated by acoustic…
Materials with ultralow thermal conductivity are of great interest for efficient energy conversion and thermal barrier coating. Copper-based semiconductors such as copper chalcogenides and copper halides are known to possess extreme low…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
We formulate a theory of thermal expansion based on the self-consistent phonon (SCP) theory, which nonperturbatively considers the anharmonic effect. We show that the Gr\"unseisen formula holds within the SCP theory by replacing the phonon…
We investigate the microscopic mechanism of ultralow lattice thermal conductivity ($\kappa_l$) of TlInTe$_2$ and its weak temperature dependence using a unified theory of lattice heat transport that considers contributions arising from the…
The problem of both electron and phonon scattering by wedge disclination dipoles (WDD) is studied in the framework of the deformation potential approach. The exact analytical results for the mean free path are obtained within the Born…
Understanding heat transfer across solid-liquid interfaces is central to thermal management and energy technologies, yet whether the interfacial thermal conductance (ITC) depends on the timescale of heating remains unclear. Here we use…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
The ab-initio theory of charge transport in semiconductors typically employs the lowest-order perturbation theory in which electrons interact with one phonon (1ph). This theory is accepted to be adequate to explain the low-field mobility of…
The development of van der Waals heterostructures has introduced unconventional phenomena that emerge at atomically precise interfaces. For example, interlayer excitons in two-dimensional transition metal dichalcogenides show intriguing…
Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the…
We consider the scattering problem for an asymmetric composite photonic structure with a component experiencing a thermally driven phase transition. Using a numerical example, we show that if the heating is caused by the incident light, the…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
This paper develops a scattering theory for the asymmetric transport observed at interfaces separating two-dimensional topological insulators. Starting from the spectral decomposition of an unperturbed interface Hamiltonian, we present a…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
We calculate the rate of energy flow between two macroscopic bodies, each in thermodynamic equilibrium at a different temperature, and joined by a weak mechanical link. The macroscopic solids are assumed to be electrically insulating, so…
Emergence of superconductivity in a two-band system coupled with breathing and Jahn-Teller phonons is discussed in a weak-coupling limit. With the use of a standard quantum mechanical procedure, the phonon-mediated attraction is derived.…