Related papers: Correlation-induced corrections to the band struct…
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles following different techniques. We establish the connections existing between these different…
Bent band structures have been empirically described in ferroelectric materials to explain the functioning of recently developed ferroelectric tunneling junction and photovoltaic devices. This report presents experimental evidence for…
We study the correlation energy, the effective anisotropy parameter, and quantum fluctuations of the pseudospin magnetization in bilayer quantum Hall systems at total filling factor nu=1 by means of exact diagonalizations of the Hamiltonian…
We present a self-consistent analytic theory of the intra-layer and inter-layer pair correlation functions in electron-electron and electron-hole fluid bilayer systems. Our approach involves the solution of a zero-energy scattering…
Graphene/hexagonal boron nitride (G/$h$-BN) heterostructures offer an excellent platform for developing nanoelectronic devices and for exploring correlated states in graphene under modulation by a periodic superlattice potential. Here, we…
We show that hexagonal boron nitride (hBN), a two-dimensional insulator, when subjected to an external superlattice potential forms a new paradigm for electrostatically tunable excitons in the near- and mid-ultraviolet (UV). The imposed…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
We theoretically investigate the electronic structures of moir\'{e} superlattices arising in monolayer / bilayer graphene stacked on hexagonal boron nitride (hBN) in presence and absence of magnetic field. We develop an effective continuum…
All local electronic properties of graphene on a hexagonal boron nitride (hBN) substrate exhibit spatial moir\'e patterns related to lattice constant and orientation differences between shared triangular Bravais lattices. We apply a…
By applying the projection technique to the computation of excitation energies, we study the correlation effects on the band gap of conducting polymers. In the presence of an additional electron or hole, the correlation induces a…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the…
We present the results of a recently developed approach where the interplay between the itinerant and localized character of electrons in narrow band materials is described by adding on-site correlation effects to a first principle band…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly…
We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density functional calculations. The most stable configuration has one carbon atom on top of a…
GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…
Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of…