Related papers: Zero-temperature generalized phase diagram of the …

We calculate the dynamic phase transition (DPT) temperatures and present the dynamic phase diagrams in the Blume-Capel model under the presence of a time-dependent oscillating external magnetic field by using the path probability method. We…

The study of critical phenomena and phase transitions is an important part of modern condensed matter physics. In this regard, the phenomenological Landau theory has been extraordinarily useful. Hereby we present an alternative theoretical…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Motivated by the Lee--Yang approach to phase transitions, we study the partition function of the Generalized Random Energy Model (GREM) at complex inverse temperature $\beta$. We compute the limiting log-partition function and describe the…

We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…

Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…

We self-consistently derive a formalism that couples a Phase Field Crystal (PFC) density field to thermal transport. It yields a theory for non-uniform transient temperature and density evolution, and includes local latent heat release…

The PZT material near the morphotropic phase boundary where a monoclinic phase was observed is studied. A theory of the tetragonal to monoclinic phase transition was developed within the Landau free energy approach. The phase transition…

We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…

In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…

The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…

We present a theory for disordered interacting electrons that can describe both the Mott and the Anderson transition in the respective limits of zero disorder and zero interaction. We use it to investigate the T=0 Mott-Anderson transition…

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

We present a new non-perturbative model to describe the stopping power by ionization of the $d$-electrons of transition metals. These metals are characterized by the filling of the d-subshell and the promotion of part of the electrons to…

Phase transitions are prevalent throughout physics, spanning thermal phenomena like water boiling to magnetic transitions in solids. They encompass cosmological phase transitions in the early universe and the transition into a quark-gluon…

We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…

The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…

The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…

The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…