相关论文: Finite temperature electronic structure of Diamond…

Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…

Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…

We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures,…

The behavior of finite temperature planar electrodynamics is investigated. We calculate the static as well as dynamic characteristic functions using real time formalism. The temperature and density dependence of dielectric and permeability…

We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…

Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions are…

We present an ab initio quantum theory of the finite temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods, successfully describes the…

The bandgap of insulating materials is renormalized in various ways by the electron-phonon interaction owing to the dynamical and quantum fluctuations of nuclei. These fluctuation effects are considered in the perturbative…

The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fundamental quantity obtained in the AIMD formalism - total…

To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…

The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…

The thermal properties of solids under nanoscale confinement are currently not understood at the atomic level. Recent numerical studies have highlighted the presence of a minimum in the thermal conductivity as a function of thickness for…

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 investigate the electronic structure of CaFe$_2$As$_2$ using high resolution photoemission spectroscopy. Experimental results exhibit three energy bands crossing the Fermi level making hole pockets around the $\Gamma$-point. Temperature…

Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…

The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…

Nitrogen-Vacancy centers in diamond possess an electronic spin resonance that strongly depends on temperature, which makes them efficient temperature sensor with a sensitivity down to a few mK/$\sqrt{\rm Hz}$. However, the high thermal…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

Low-dimensional semiconductors have been widely exploited in thermoelectric energy conversion for high efficiencies due to their suppressed lattice thermal conduction, sharply defined electronic density of states, and tunable…