Related papers: Low-Energy Linear Structures in Dense Oxygen: Impl…

Two- and three-dimensional electron gases with a uniform neutralizing background are studied at negative compressibility. Parametrized expressions for the dielectric function are used to access this strong-coupling regime, where the…

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…

Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…

For a long time a crystal structure of high-pressure epsilon-phase of solid oxygen was a mistery. Basing on the results of recent experiments that have solved this riddle we show that the magnetic and crystal structure of epsilon-phase can…

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and…

Phase diagram of the ground states of DNA in a bad solvent is studied for a semi-flexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter $x$ and effective self-attraction promoting…

A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…

Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5…

It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…

Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…

Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…

The influence of dispersion-less quantum optical phonons on the phase diagram of a quarter-filled Hubbard chain is studied using the Density-matrix renormalization group technique. The ground state phase diagram is obtained for frequencies…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

The collective dynamics of nonlinear electron waves in an one-dimensional degenerate electron gas is treated using the Lagrangian fluid approach. A new class of solutions with a nontrivial space and time dependence is derived. Both…

We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…

The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…

We develop an inhomogeneous mean-field theory for the extended Bose-Hubbard model with a quadratic, confining potential. In the absence of this potential, our mean-field theory yields the phase diagram of the homogeneous extended…