相关论文: Valence-band mixing in first-principles envelope-f…

A soluble model of weakly coupled "molecular" and "nuclear" Hamiltonians is studied in order to exhibit explicitly the mechanism leading to the enhancement of fusion probability in case of a narrow near-threshold nuclear resonance. We,…

We have calculated the conduction-to-conduction and valence-to-valence absorption spectrum of bound states in (In,Ga)As/GaAs quantum dots charged with up to three electrons or holes. Several features emerge: (i) In pure (non-alloyed)…

We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…

A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are…

We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…

We propose an implementation of external homogeneous magnetic fields in k$\cdot$p Hamiltonians for holes in heterostructures, in which we made use of the minimal coupling prior to introduce the envelope function approximation. Illustrative…

This paper presents a renormalization approach to many-particle systems. By starting from a bare Hamiltonian ${\cal H}= {\cal H}_0 +{\cal H}_1$ with an unperturbed part ${\cal H}_0$ and a perturbation ${\cal H}_1$,we define an effective…

We propose a first principles effective medium formalism to study the propagation of electron waves in semiconductor heterostructures with a zero-band gap. Our theory confirms that near the K-point the dynamics of a two-dimensional electron…

Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…

We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…

Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…

Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…

In this paper a comparative study of the electronic and magnetic properties of quasi-two-dimensional electrons in an artificial graphene-like superlattice composed of circular and elliptical quantum dots is presented. A complete orthonormal…

Ultra-thin FeAs is of interest both as the active component in the newly identified pnictide superconductors, and in spintronic applications at the interface between ferromagnetic Fe and semiconducting GaAs. Here we use first-principles…

The theory presented is based on a simple Hamiltonian for a vortex lattice in a weak impurity background which includes linear elasticity and plasticity, the latter in the form of integer valued fields accounting for defects. Within a…

The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and density functional perturbtaion theory have established a powerful…

A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…

The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…

We study the melting of the pancake vortex lattice in a layered superconductor in the limit of vanishing Josephson coupling. Our approach combines the methodology of a recently proposed mean-field substrate model for such systems with the…

Starting from a microscopic tight-binding model and using second order perturbation theory, we derive explicit expressions for the intrinsic and Rashba spin-orbit interaction induced gaps in the Dirac-like low-energy band structure of an…