Related papers: PHASEGO: A toolkit for automatic calculation and p…
The Equation of State and the properties of matter in the high temperature deconfined phase are analyzed by a quasiparticle approach for $T> 1.2~T_c$. In order to fix the parameters of our model we employ the lattice QCD data of energy…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the bandgap. While the influence of topological phase transitions on electronic and optical properties has…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We investigate the long-range phase coherence of homogeneous and trapped Bose gases as a function of the geometry of the trap, the temperature, and the mean-field interactions in the weakly interacting limit. We explicitly take into account…
The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
A simple fast algorithm of the conodes calculation in binary systems is proposed. The method is based on exact solution of the problem on common tangent to pair of approximating parabolas. Sequence of approximating parabolas pairs having…
The finite temperature phase transition in the SU(2) Higgs model at a Higgs boson mass $M_H \simeq 34$ GeV is studied in numerical simulations on four-dimensional lattices with time-like extensions up to $L_t=5$. The effects of the finite…
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their effective applicability in autonomous high-throughput…
It was shown that in the canonical ensemble the simple exactly soluble statistical model of nuclei decay into nucleons, which is a limiting case of the statistical multifragmentation model, predicts the nuclear first order phase transition…
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its…
We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…
A lower bound is derived on the free energy (per unit volume) of a homogeneous Bose gas at density $\rho$ and temperature $T$. In the dilute regime, i.e., when $a^3\rho \ll 1$, where $a$ denotes the scattering length of the pair-interaction…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
The assessment of the thermal properties of walls is essential for accurate building energy simulations that are needed to make effective energy-saving policies. These properties are usually investigated through in-situ measurements of…
We investigate the convergence properties of finite-temperature perturbation theory by considering the mathematical structure of thermodynamic potentials using complex analysis. We discover that zeros of the partition function lead to poles…
Spectroscopic calculations are carried out, for the description of the shape/phase transition in Pt nuclei in terms of the Interacting Boson Model (IBM) Hamiltonian derived from (constrained) Hartree-Fock-Bogoliubov (HFB) calculations with…
In many extensions of the Standard Model electroweak phase transitions at high temperatures can be described in a minimal dimensionally reduced effective theory with SU(2) gauge field and fundamental Higgs scalar. In this effective theory,…