相关论文: First-principles calculation of the thermal proper…

This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they…

A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…

First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…

The electron and phonon temperature distribution function are calculated in semiconductors. We solved the coupled one-dimensional heat-diffussion equations in the linear approximation in which the physical parameters on the sample are…

Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…

We investigate the thermal behavior of the (111) surface of silver, using phonon frequencies obtained from ab initio total energy calculations, and anharmonic effects treated within a quasiharmonic approximation. Our results reproduce the…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

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…

Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…

The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model,…

Silver nanowires have great application potential in fields like flexible electronic devices, solar cells and transparent electrodes. It is critical and fundamental to study the thermal and electrical transport properties in a single silver…

Using a realistic model, the mode Gruneisen parameters and the temperature dependent coefficient of linear thermal expansion are calculated for amorphous silicon. The resulting values of the Gruneisen parameters differ from the crystalline…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…

In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…

The thermal conductivity of several diamond-like materials is calculated from a kinetic-collective model. From this approach, a thermal conductivity expression is obtained that includes a transition from a kinetic (free) to a collective…

Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…

We show that the position and width of the plasmon resonance in Silver are correctly predicted by ab--initio calculations including self--energy effects within the GW approximation. Unlike in simple metals and semiconductors, quasiparticle…

Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…

Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…