Related papers: Simulating lattice thermal conductivity in semicon…
Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…
Materials able to rapidly switch between thermally conductive states by external stimuli such as electric or magnetic fields can be used as all-solid-state thermal switches and open a myriad of applications in heat management, power…
After the discovery of graphene, there have been tremendous efforts in exploring various layered two-dimensional (2D) materials for their potential applications in electronics, optoelectronics, as well as energy conversion and storage. One…
Thermoelectric material provides a high hope for converting harmful and useless heat into useful energy, electricity. It can also be used as solid state Peltier coolers in integrated circuits, an outstanding challenge for electronic…
Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…
Gallium nitride (GaN) is a typical wide-bandgap semiconductor with a critical role in a wide range of electronic applications. Ballistic thermal transport at nanoscale hotspots will greatly reduce the performance of a device when its…
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$),…
In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first principles. We make reasonable approximations: we use the…
Heat flow in nanomaterials is an important area of study, with both fundamental and technological implications. However, little is known about heat flow in two-dimensional (2D) devices or interconnects with dimensions comparable to the…
In silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon can significantly reduce lattice thermal…
We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…
Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…
We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…
Recently, single crystalline carbon nitride 2D material with a C3N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C3N. To…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…