Related papers: PHASEGO: A toolkit for automatic calculation and p…
We suggest a tetragonal $I4_1/amd$ phase ($\eta$-phase) as the ground state of $\mathrm{Ta_2O_5}$ at zero temperature, which is a high symmetry version of the triclinic $\gamma$-phase $\mathrm{Ta_2O_5}$ predicted by Yang and Kawazoe. Our…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
The structural parameters of $\epsilon$-FeGe have been determined at ambient conditions using single crystal refinement. Powder diffraction have been carried out to determine structural properties and compressibility for pressures up to 30…
In this paper, we consider a diffuse-interface gas-liquid two-phase flow model with inhomogeneous temperatures, in which we employ the Peng-Robinson equation of state and the temperature-dependent influence parameter instead of the van der…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
Plasmonics is a rapid growing field, which has enabled both fundamental science and inventions of various quantum optoelectronic devices. An accurate and efficient method to calculate the optical response of metallic structures with feature…
Optical lattice experiments, with the unique potential of tuning interactions and density, have emerged as emulators of nontrivial theoretical models that are directly relevant for strongly correlated materials. However, so far the finite…
Serving as a new two-dimensional plasmonic material, graphene has stimulated an intensive study of its optical properties which benefit from the unique electronic band structure of the underlying honeycomb lattice of carbon atoms. In…
HELAC-PHEGAS is a FORTRAN based package that is able to compute automatically and efficiently tree-order helicity amplitudes and cross sections for arbitrary scattering processes within the standard electroweak theory and QCD. The algorithm…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
We study a transition between a homogeneous and an inhomogeneous phase in a system of one-dimensional, Raman tunnel-coupled Bose gases. The homogeneous phase shows a flat density and phase profile, whereas the inhomogeneous ground state is…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
We investigate systems of bosonic particles at zero temperature in triangular and hexagonal optical lattice potentials in the framework of the Bose-Hubbard model. Employing the process-chain approach, we obtain accurate values for the…
Phonon drag may be harnessed for thermoelectric generators and devices. Here, we demonstrate the geometric control of the phonon-drag contribution to the thermopower. In nanometer-thin electrically conducting $\beta$-Ga$_2$O$_3$ films…
Coherence properties are central to quantum systems and are at the heart of phenomena such as superconductivity. Here we study coherence properties of an ultracold Bose gas in a two-dimensional optical lattice across the thermal phase…
We propose a new form of the inversion method in terms of a selfenergy expansion to access the phase diagram of the Bose-Einstein transition. The dependence of the critical temperature on the interaction parameter is calculated. This is…