Related papers: Electron correlation in the Si(100) surface
Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
We investigate the influence of slab thickness on the electronic structure of the Si(100)-p(2x2) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
We calculate the ground state energy of cold and dense spin polarized quark matter with corrections due to correlation energy $(E_{corr})$. Expressions for $E_{corr}$ both in the non-relativistic and ultra-relativistic regimes have been…
The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
Trial wavefunctions, constructed explicitly from the unique 2-dimensional Mott insulating state with antiferromagnetic order, are proposed to describe the low-energy states of a Mott insulator slightly doped with holes or electrons. With…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Flat bands result in a divergent density of states and high sensitivity to interactions in physical systems. While such bands are well known in systems under magnetic fields, their realization and behavior in zero-field settings remain…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
It has been a long-standing puzzle why buckled dimers of the Si(001) surface appeared symmetric below 20 K in scanning tunneling microscopy (STM) experiments. Although such symmetric dimer images were concluded to be due to an artifact…
Correlations between low-lying electric dipole (E1) strength and neutron skin thickness are systematically investigated with the fully self-consistent random-phase approximation using the Skyrme energy functionals. The presence of strong…
It is experimentally well established that the Cr(001)-surface exhibits a sharp resonance around the Fermi level. However, there is no consensus about its physical origin. It is proposed to be either due to a single particle dz2 surface…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
The structure of the low-energy electronic states in layered cobaltates is considered starting from the Mott insulating limit. We argue that the coherent part of the wave-functions and the Fermi-surface topology at low doping are strongly…
Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold.…
The question of how localized electrons interact with delocalized electrons is central to many problems at the forefront of solid state physics. The simplest example is the Kondo phenomenon, which occurs when an impurity atom with an…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…