Related papers: First Principles Phase Diagram Calculations for th…
The structural phase diagram of the La1-xSrxMnO3 system in the compositional range 0.08 <= x <= 0.125 has been investigated by high-resolution synchrotron x-ray powder diffraction techniques between 20-600 K. Recent studies have reported…
We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different…
In addition to signals for the critical point, evidence for a first order phase transition would indicate a nontrivial structure within the QCD phase diagram. Moreover, while not a direct measurement of the critical point, the presence of a…
Using a recently developed bootstrapping method, we compute the phase diagram of scalar field theory on the fuzzy disc with quartic even potential. We find three distinct phases with second and third order phase transitions between them. In…
We study the structure of the phase diagram for systems consisting of 2- and 3- level particles dipolarly interacting with a 1-mode electromagnetic field, inside a cavity, paying particular attention to the case of a finite number of…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
This paper presents computer simulations of Cu$_x$Zr$_{100-x}$ $(x=36,50,64)$ in the liquid and glass phases. The simulations are based on the effective-medium theory (EMT) potentials. We find good invariance of both structure and dynamics…
We use the coupled cluster method to high orders of approximation in order to calculate the ground-state phase diagram of the XXZ spin-$s$ kagome antiferromagnet with easy-plane anisotropy, i.e. the anisotropy parameter $\Delta$ varies…
We study the three-dimensional generalized six-state clock model at values of the energy parameters, at which the system is considered to have the same behavior as the stacked triangular antiferromagnetic Ising model and the three-state…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
We map the mean-field Ising model equation of state onto the QCD phase diagram, and reconstruct the full coexistence region in the case of a first order phase transition. Beyond the coexistence line, we maintain access to the spinodal…
We point out, according to the principle of entropy growth, that the volume occupied by the system in the momentum space should expand during the first-order phase transition. Such an expansion is visualized by the simulation using the…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…
We investigate the anisotropic quantum orbital compass model on an infinite square lattice by means of the infinite projected entangled-pair state algorithm. For varying values of the $J_x$ and $J_z$ coupling constants of the model, we…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configurations for different lattices in the whole Al-Li-Cu system…
A theoretical study of toroidal membranes with various degrees of intrinsic orientational order is presented at mean-field level. The study uses a simple Ginzburg-Landau style free energy functional, which gives rise to a rich variety of…
One-dimensional model of a system where first-order phase transition occurs is examined in the present paper. It is shown that basic properties of the phenomenon, such as a well defined temperature of transition, are caused both by…
First order phase transitions in general proceed via nucleation of bubbles. A theoretical basis for the calculation of the nucleation rate is given by the homogeneous nucleation theory of Langer and its field theoretical version of Callan…
We present an approximate gap equation for different crystalline structures of the LOFF phase of high density QCD at T=0. This equation is derived by using an effective condensate term obtained by averaging the inhomogeneous condensate over…