Related papers: Liquid-liquid Phase transitions in silicon
A model of a Fermi liquid with the fermion condensate (FC) is applied to the consideration of quasiparticle excitations in high temperature superconductors, in their superconducting and normal states. Within our model the appearance of the…
The Mott metal-insulator transition-a drastic manifestations of Coulomb interactions among electrons-is the first-order transition of clear discontinuity, as shown by various experiments and the celebrated dynamical mean-field theory.…
Metallic liquid silicon at 1787K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Our results show persistence of…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
We propose a unified model combining the first-order liquid-liquid and the second-order ferroelectric phase transitions models and explaining various features of the $\lambda$-point of liquid water within a single theoretical framework. It…
By means of a specific heat ($C$) and electrical resistivity ($\varrho$) study, we give evidence of a pronounced Fermi liquid (FL) behavior with sizable mass renormalization, $m^{\ast}/m = 30$, up to unusually high temperatures $\sim$70 K…
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
An interacting spinless fermion wire coupled to a three-dimensional (3D) semiconducting substrate is approximated by a narrow ladder model (NLM) with varying number of legs. We compute density distributions, gaps, charge-density-wave (CDW)…
We apply the density functional theory for superconductors (SCDFT) based on the local-density approximation (LDA) to alkali-doped fullerides A3C60 with the face-centered cubic structure. We evaluate the superconducting transition…
The Fermi liquid-Wigner crystal transition in a two dimensional electronic system is revisited with a focus on the nature of the fixed node approximation done in quantum Monte Carlo calculations. Recently, we proposed (Phys. Rev. Lett. 94,…
We study the decoupling transition of flux lattices in a layered superconductors at which the Josephson coupling J is renormalized to zero. We identify the order parameter and related correlations; the latter are shown to decay as a power…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…