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Equilibrium molecular dynamics (EMD) simulations along with the Green-Kubo formula have been widely used to calculate lattice thermal conductivities. Previous studies, however, focused primarily on the calculated thermal conductivities,…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
Tuning thermal transport in nanostructures is essential for many applications, such as thermal management and thermoelectrics. Nanophononic metamaterials (NPM) have shown great potential for reducing thermal conductivity by introducing…
To stabilize the working temperature of an equipment, a solid-state thermal resistor is usually a requisite, which could adjust its heat conductance continuously according to the temperature. In this work, the thermal conductivity and the…
Normal mode decomposition of atomic vibrations has been used to provide microscopic under-standing of thermal transport in amorphous solids for decades. In normal mode methods, it is naturally assumed that atoms vibrate around their…
Ga$_2$O$_3$/SiC heterointegration is attractive for ultra-wide-bandgap power electronics, but interfacial thermal boundary conductance (TBC) remains a major heat-removal bottleneck. Direct experimental access to intrinsic atomistic…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Tantalum nitride (TaN) has attracted considerable attention due to its unique electronic and thermal properties, high thermal conductivity, and applications in electronic components. However, for the {\theta}-phase of TaN, significant…
We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…
By invoking the microscopic response method in conjunction with a reasonable set of approximations, we obtain new explicit expressions for the electrical conductivity and temperature coefficient of resistivity (TCR) in amorphous…
In this paper, we develop an approximate theory of the temperature coefficient of resistivity (TCR) and conductivity based upon the recently proposed Microscopic Response Method. By introducing suitable approximations for the lattice…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Amorphous silicon nitride (a-SiN) is a material which has found wide application due to its excellent mechanical and electrical properties. Despite the significant effort devoted in understanding how the microscopic structure influences the…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
Nanoporous materials are of broad interest for various applications, in particular advanced thermoelectric materials. The introduction of nanoscale porosity, even at modest levels, has been known to drastically reduce a materials thermal…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…