Related papers: First-Principles-Based Thermodynamic Description o…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
A high order series expansion is employed to study the thermodynamical properties of a S=1/2 chain coupled to dispersionless phonons. The results are obtained without truncating the phonon subspace since the series expansion is performed…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
We merge advanced ab initio schemes (standard density functional theory, hybrid functionals and the GW approximation) with model Hamiltonian approaches (tight-binding and Heisenberg Hamiltonian) to study the evolution of the electronic,…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…
First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or…
We apply the muffin-tin effective medium approximation to calculate the temperature dependence of the resistivity and of the thermopower of amorphous and liquid metals. The results show unambiguously that a large resistivity is accompanied…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
The existing techniques of account for the phonon dispersion are computationally costly, while its impact on a variety of thermodynamic properties appears negligible. We develop a mathematical formalism, which allows for clear understanding…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…