相关论文: Simulating lattice thermal conductivity in semicon…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of Group IV, III-V, and II-VI zinc blende (ZB) semiconductors, powered by crystal Graph-based Neural Networks…

Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…

Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode materials. In this work, we present a deep neural network…

Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the r process) nucleosynthesis. Due to the large number of fissioning nuclei…

Superconductivity has been found in RuN films obtained by reactive magnetron sputtering. This is a novel member of the metal nitride superconductors family. The critical temperature of the superconducting transition varies depending on the…

We have studied U_3Si_2 by means of the heat capacity, electrical resistivity, Seebeck and Hall effects, and thermal conductivity in the temperature range 2-300 K and in magnetic fields up to 9 T. All the results obtained point to…

The thermal conductivity of silicon nanowires (SiNWs) is investigated by molecular dynamics (MD) simulation. It is found that the thermal conductivity of SiNWs can be reduced exponentially by isotopic defects at room temperature. The…

Rare-earth monopnictides have attracted much attention due to their unusual electronic and topological properties for potential device applications. Here, we study rock-salt structured lanthanum monopnictides LaX (X = P, As) by density…

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…

Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure…

Electrons in operating microelectronic semiconductor devices are accelerated by locally varying strong electric field to acquire effective electron temperatures nonuniformly distributing in nanoscales and largely exceeding the temperature…

The thermal conductivity of nanostructures needs to be as small as possible so that it will have a greater efficiency for solid-state electricity generation/refrigeration by thermoelectrics. We studied how the period length and the mass…

Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this…

Molecular simulations of polymer rely on accurate force fields to describe the inter-atomic interactions. In this work, we use first-principles density functional theory (DFT) calculations to parameterize a united-atom force field for…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…

Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…

The differential effective medium method (DEM) is presented from a physical viewpoint and employed to calculate the lattice thermal conductivity of nano-bulk composites comprising core-shell particles. Extended from the average-T-matrix…