Related papers: First Principles Phase Diagram Calculation for the…
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…
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a…
In order to shed light on the second harmonic generation (SHG) of new 2-D systems, first principles methods are used to calculate the second order susceptibility \chi(2) for different types of layered alloys such as monolayers of transition…
An Ising model with ferromagnetic nearest-neighbor interactions $J_{1}$ ($J_{1}>0$) and random next-nearest-neighbor interactions [$+J_{2}$ with probability $p$ and $-J_{2}$ with probability $(1-p)$; $J_{2}>0$] is studied within the…
Van der Waals heterostructures of two-dimensional transition metal dichalcogenides provide a unique platform to engineer optoelectronic devices tuning their optical properties via stacking, twisting, or straining. Using ab initio Many-Body…
We present a comprehensive investigation of the magnetic properties of stage-1 graphite intercalated FeCl$_3$ using a combination of DC and AC magnetic susceptibility, thermoremanent magnetization and field dependent magnetization…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Stripe order is a prominent feature in the phase diagram of the high-temperature cuprate superconductors. It has been confirmed as the lowest-energy state of the two-dimensional Fermi Hubbard model in certain parameter regimes. Upon…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS$_{2}$, play a crucial role in various applications ranging from optoelectronics and catalysis to quantum information science (QIS), making their…
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Motivated by the fact that the Next-to-Minimal Supersymmetric Standard Model is one of the most plausible models that can accommodate electroweak baryogenesis, we analyze its phase structure by tracing the temperature dependence of the…
Taking into account the recently developed van der Waals (VDW) like equation of state (EoS) for grand canonical ensemble of fermions, the temperature dependent profiles of normalized entropy density ($s /T^3$) and the ratio of shear…
We propose a group theoretic condition which may be applied to extensions of the Standard Model in order to locate regions of parameter space in which the electroweak phase transition is strongly first order, such that electroweak…