Related papers: Dynamic Structure Factor of Liquid and Amorphous G…
We present the microscopic kinetic theory of a homogeneous dilute Bose condensed gas in the generalized random phase approximation (GRPA), which satisfies the following requirements: 1) the mass, momentum and energy conservation laws; 2)…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
We simulate the multi-phase interstellar medium randomly heated and stirred by supernovae, with gravity, differential rotation and other parameters of the solar neighbourhood. Here we describe in detail both numerical and physical aspects…
Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline insulators. Here, the detailed electronic structures…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm…
The dynamic structure factor and the eigenmodes of density fluctuations in the uniform liquid $^3$He are studied using a novel non-perturbative approach. This new version of the self-consistent method of moments invokes up to nine sum rules…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…
The kinetics of intrinsic and dopant-enhanced solid phase epitaxy (SPE) are stud- ied in buried amorphous Si (a-Si) layers in which SPE is not retarded by H. As, P, B and Al profiles were formed by multiple energy ion implantation over a…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Generalized Gradient Approximation (GGA). AIMD simulations…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
This paper reports the effect of Ag-doping on electrical properties of a-Sb2Se3 in the temperature range 240-340 K and frequency range 5 Hz to 100 kHz. The variation of transport properties with thermal doping has been studied. Ag-doping…
The thermal expansion coefficients, structure factors, and viscosities of twenty-five equilibrium and supercooled metallic liquids have been measured using an electrostatic levitation (ESL) facility. The structure factor was measured at the…
The efficiency of energy conversion in thermoelectric generators (TEGs) is directly proportional to electrical conductivity and Seebeck coefficient while inversely to thermal conductivity. The challenge is to optimize these interdependent…
We analyze the dynamics and the geometric properties of the Potential Energy Surfaces (PES) of the k-Trigonometric Model (kTM), defined by a fully-connected k-body interaction. This model has no thermodynamic transition for k=1, a second…