Related papers: First Principles Phase Diagram Calculation for the…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Here, we develop a first-principles-informed framework that directly learns…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
We give an improved estimate of primordial magnetic fields generated during cosmological first order phase transitions. We examine the charge distribution at the nucleated bubble wall and its dynamics. We consider instabilities on the…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4,…
We set out to explore the possibility of investigating the critical behavior of systems with first-order phase transition using deep machine learning. We propose a machine learning protocol with ternary classification of instantaneous spin…
We systematically investigate theoretical uncertainties in perturbative analyses of first-order electroweak phase transitions (EWPT). Utilizing the Standard Model Effective Field Theory (SMEFT) framework, we quantify the gauge dependence,…
The effects of locally random magnetic fields are considered in a nonequilibrium Ising model defined on a square lattice with nearest-neighbors interactions. In order to generate the random magnetic fields, we have considered random…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We build up a complete description of QCD phase structure by applying the parametrization of the chiral and deconfinement order parameters upon the calculations from functional QCD approaches. In particular in the first order phase…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock…
We study first-order electroweak phase transitions in the real-singlet extended Standard Model, for which non-zero mixing between the Higgs and the singlet can efficiently strengthen the transitions. We perform large-scale parameter space…
Layered transition metal dichalcogenides MoTe$_2$ and WTe$_2$ share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase…
Throughout the years, strongly correlated coherent states of excitons have been the subject of intense theoretical and experimental studies. This topic has recently boomed due to new emerging quantum materials such as van der Waals (vdW)…
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…