Related papers: Electronic structure and dimerization of a single …

VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

Dangling bond wires on Si(001) are prototypical one dimensional wires, which are expected to show polaronic and solitonic effects. We present electronic structure calculations, using the tight binding model, of solitons in dangling-bond…

We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…

With the rise of two-dimensional (2D) materials, unique properties that are completely distinct from bulk counterparts continue to emerge at low-dimensional scales, presenting numerous opportunities and challenges. It also provides a new…

We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored…

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…

The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code…

Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…

We analyze the energy band structure of a two-dimensional electron gas in a periodic magnetic field of a longitudinal antiferromagnet by considering a simple exactly solvable model. Two types of states appear: with a finite and…

The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…

This article provides a comprehensive investigation on the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type PSO structure from a computational perspective. Thus, different functionals in the field…

Intermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tuneabilty makes them suitable platforms to realize targeted electronic…

We have applied density-functional theory (DFT) based calculations to investigate the size and strain effects on the electronic properties, such as band structures, energy gaps, and effective masses of the electron and the hole, in Si…

The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…

Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory…

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…

Scanning tunnelling microscopy and density functional theory studies of manganese chains adsorbed on Cu$_2$N/Cu (100) reveal an unsuspected electronic edge state at $\sim 1$ eV above the Fermi energy. This Tamm-like state is strongly…

Certain lattices with specific geometries have one or more spectral bands that are strictly flat, i.e. the electron energy is independent of the momentum. This can occur robustly irrespective of the specific couplings between the lattices…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…