Related papers: Electron correlation effects in diamond: a wave-fu…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…
Polarons are quasi-particles made from electrons interacting with vibrations in crystal lattices. They derive their name from the strong electron-vibration polar interaction in ionic systems, that induces associated spectroscopic and…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
By using density functional theory, we have studied vibrational features, Raman activities, and electronic properties of ultrathin hydrogen-passivated diamond nanowires (H-DNWs). Confinement imposes the softening of transverse acoustic…
We present a full derivation of the interaction Hamiltonian for holes in silicon within the six-band envelope-function scheme, which appropriately describes the valence band close to the $\boldsymbol{\Gamma}$ point. The full structure of…
We study the homogeneous interacting hole gas in $p$-doped bulk III-V semiconductors. The structure of the valence band is modelled by Luttinger's Hamiltonian in the spherical approximation, giving rise to heavy and light hole dispersion…
We study the effect of electron-electron interactions in the quasiparticle dispersion of a graphene bilayer within the Hartree-Fock-Thomas-Fermi theory by using a four-bands model. We find that the electronic fluid can be described by a…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…
Very short quantum wires (quantum contacts) exhibit a conductance structure at a value of conductance close to $0.7 \times 2e^2/h$. It is believed that the structure arises due to the electron-electron interaction, and it is also related to…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
We explore the quasiparticle properties of lattice polarons on the basis of a quite general electron-phonon Hamiltonian with a long-range displacement-type of interaction. To treat the dynamical quantum phonons without significant loss of…
In nodal-line semimetals linearly dispersing states form Dirac loops in the reciprocal space, with high degree of electron-hole symmetry and almost-vanishing density of states near the Fermi level. The result is reduced electronic screening…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
We performed electronic structure calculations based on the first-principles many-body theory approach in order to study quasiparticle band gaps, and optical absorption spectra of hydrogen-passivated zigzag SiC nanoribbons. Self-energy…
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…