Related papers: Ab initio variational approach for evaluating latt…
The intrinsic lattice thermal conductivity of MoS$_2$ is an important aspect in the design of MoS$_2$-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS$_2$ by first principles calculations. The intrinsic…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
Alkali metal-based compounds have garnered significant attention due to their exceptionally low lattice thermal conductivity, which is crucial for applications in thermoelectric energy conversion and thermal barrier coatings. However, the…
The anharmonic lattice is a representative example of an interacting bosonic many-body system. The self-consistent harmonic approximation has proven versatile for the study of the equilibrium properties of anharmonic lattices. However, the…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
Thermal and charge transport in the diffusive normal metal(DN) / insulator / $s$-, $d$- and p-wave superconductor junctions are studied for various situations, where we have used the Usadel equation with Nazarov's generalized boundary…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
The ab initio model for heat propagation is the phonon transport equation, a Boltzmann-like kinetic equation. When two materials are put side by side, the heat that propagates from one material to the other experiences thermal boundary…
The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
In this study, we propose a recursive approach to study the transport properties of atomic wires. It is based upon a real-space block-recursion technique with Landauer's formula being used to express the conductance as a scattering problem.…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
Many crystals, such as lanthanum zirconate (La2Zr2O7), exhibit a flat temperature dependence of thermal conductivity at elevated temperatures. This phenomenon has recently been attributed to the inter-band phonon tunneling (or diffuson)…
A new approach of implementing initial and boundary conditions for the lattice Boltzmann method is presented. The new approach is based on an extended collision operator that uses the gradients of the fluid velocity. The numerical…
In this work, we demonstrate the correspondence between first principle calculations and experimental measurements of size effects on thermal transport in SiGe alloys. Transient thermal grating (TTG) is used to measure the effective thermal…
In this work, we systematically investigate the lattice thermal conductivity ($\kappa_L$) of LaMoN$_3$ in the $C$2/$c$ and $R$3$c$ phases using first-principles calculations combined with the Boltzmann transport equation. In the $C$2/$c$…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
Materials that possess low density, low thermal conductivity, and high stiffness are desirable for engineering applications, but most materials cannot realize these properties simultaneously due to the coupling between them. Nanotrusses,…
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls; in glasses, the lack of…