Related papers: Insulator-metal transition in solid hydrogen: Impl…
We determine numerically the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner…
This paper deals with a significant family of compounds predicted by simplistic electronic structure theory to be metals but are, in fact, insulators. This false metallic state has been traditionally attributed in the literature to reflect…
A calculation of the rotational S$_0$(0) frequencies in high pressure solid para-hydrogen is performed. Convergence of the perturbative series at high density is demonstrated by the calculation of second and third order terms. The results…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
Computational searches for structures of solid oxygen under pressures in the multi TPa range have been carried out using density-functional-theory methods. We find that molecular oxygen persists to about 1.9 TPa at which it transforms into…
This article reports a comparative study of bulk and surface properties in the transition metal dichalcogenide 1T-TaS$_2$. When heating the sample, the surface displays an intermediate insulating phase that persists for $\sim 10$ K on top…
Kondo insulators combine strong electronic correlations with spin orbit coupling and thereby provide a potential realization of correlated topological insulators. We present model calculations which allow us to study the onset of bulk…
Variations in the band structures of the two-dimensional C60-polymers are studied, when pi-conjugation conditions are changed. We investigate the rectangular and triangular polymers, in order to discuss metal-insulator transitions, using a…
A symmetrically doped double layer electron system with total filling fraction $\nu=1/m$ decouples into two even denominator ($\nu=1/2 m$) composite fermion `metals' when the layer spacing is large. Out-of-phase fluctuations of the…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
Electronic structure has been studied in lightly electron doped correlated spin-orbit insulator Sr$_2$IrO$_4$ by angle-resolved photoelectron spectroscopy. We have observed coexistence of the lower Hubbard band and the in-gap band, the…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We present a computer simulation study of a disordered two-dimensional system of localized interacting electrons at thermal equilibrium. It is shown that the configuration of occupied sites within the Coulomb gap persistently changes at…
Charged plasma and Fermi liquid are two distinct states of electronic matter intrinsic to dilute two-dimensional electron systems at elevated and low temperatures, respectively. Probing their thermodynamics represents challenge because of…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
In the present paper metal-insulator transition is studied in a generalized Hubbard model with correlated hopping at half-filling and zero temperature. Single-particle Green function and energy spectrum of electron system are calculated.…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…