Related papers: PHASEGO: A toolkit for automatic calculation and p…
The mean-field properties of finite-temperature Bose-Einstein gases confined in spherically symmetric harmonic traps are surveyed numerically. The solutions of the Gross-Pitaevskii (GP) and Hartree-Fock-Bogoliubov (HFB) equations for the…
Many ferroelectric solid solutions exhibit enhanced electro-mechanical properties at the morphotropic boundary separating two phases with different orientations of polarization. The mechanism of properties enhancement is associated with…
We study phase field equations based on the diffuse-interface approximation of general homogeneous free energy densities showing different local minima of possible equilibrium configurations in perforated/porous domains. The study of such…
A new method is proposed for the calculation of full density matrix and thermodynamic functions of a many-boson system. Explicit expressions are obtained in the pair correlations approximation for an arbitrary temperature. The theory is…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
By proposing an Ansatz for the pressure (measured in terms of the bag constant) of the hadronic gas in equilibrium, we have formulated a rather simple method which allows one to analytically investigate the bulk thermodynamic propertities…
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…
The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
We report on the modeling of polarization-induced two-dimensional electron gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 heterointerface and the effect of spontaneous polarization (Psp) reversal on 2DEG density in…
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational…
It is shown that the isobaric heat capacity of chalcogenides , , , and can be described by the Debye and Einstein models for the phonon frequency spectrum within their uncertainties; the models give the results for the isochoric heat…
A detailed calculation of the real part of the finite temperature dynamic susceptibility of the free Bose gas is presented. After a short discussion on the different ways in which it can be calculated for temperatures above and below the…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
We study the phases and phase transition lines of the finite temperature G(2) Higgs model. Our work is based on an efficient local hybrid Monte-Carlo algorithm which allows for accurate measurements of expectation values, histograms and…
GeTe is a well-known ferroelectric and thermoelectric material that undergoes a structural phase transition from a rhombohedral to the rocksalt structure at $\sim 600-700$ K. We present a first principles approach to calculate the thermal…
In this paper we study a model for phase separation and damage in thermoviscoelastic materials. The main novelty of the paper consists in the fact that, in contrast with previous works in the literature (cf., e.g., [C. Heinemann, C. Kraus:…
We show that Si MOSFETs, AlGaN/GaN HEMTs, AlGaAs/InGaAs HEMTs, and p-diamond FETs with feature sizes ranging from 20 nm to 130 nm could operate at room temperature as THz spectrometers in the frequency range from 120 GHz to 9.3 THz with…