Related papers: First Principles Phase Diagram Calculation for the…
The phase diagram of the Heisenberg ferromagnetic model in the presence of a magnetic random field (we have used bimodal distribution) of spin S=1/2 (quantum case) and $S=\infty $ (classical case) on a simple cubic lattice is studied within…
The functional form of Coulomb interactions in the transition metal dichalcogenides and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent…
We report a sequential two-step vapor deposition process for growing mixed-dimensional van der Waals (vdW) materials, specifically Te nanowires (1D) and MoS$_2$ (2D), on a single SiO$_2$ wafer. Our growth technique offers a unique potential…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
We investigate the impact of optically induced F\"orster coupling in van der Waals heterostructures consisting of graphene and a monolayer transition metal dichalcogenide (TMD). In particular, we predict the corresponding dephasing rates…
We provide a short review of the progress made in the past decade with functional QCD in the description of the phase structure of QCD. We summarise the most important technical aspects of the framework, discuss strategies for truncations…
A coagulation-decoagulation model is introduced on a chain of length L with open boundary. The model consists of one species of particles which diffuse, coagulate and decoagulate preferentially in the leftward direction. They are also…
The ground state phase diagram of 2D electrons in a high Landau level (index N=2) is studied by the density matrix renormalization group method. Pair correlation functions are systematically calculated for various filling factors from v=1/8…
Recent progress in the understanding of how externally driven magnetic reconnection evolves is organized in terms of parameter space diagrams. These diagrams are constructed using four pivotal dimensionless parameters: the Lundquist number…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
Investigations of the phase transitions and self-organization in the magnetic aggregates are of the fundamental and applied interest. The long-range ordering structures described in the Tom\'anek's systematization (M. Yoon, and D.…
The charge spin-separation, pseudogap formation and phase diagrams are studied in two and four site Hubbard clusters using analytical diagonalization and grand canonical ensemble method in a multidimensional parameter space of temperature,…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
The renormalization group approach to correlated fermions is used to determine the phase diagram of the oxide cuprates modeled by the t-t' Hubbard model at the Van Hove filling. Spin-dependent interactions give rise to instabilities…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
I review some numerical ways to determine the parameters of systems close to a first order phase transition point: energy and specific heat of the coexisting phases and interface tension. Numerical examples are given for the 2-d $q$ states…