相关论文: Valence-band mixing in first-principles envelope-f…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
The effective Hamiltonian of strongly correlated electrons on a square lattice is replaced by a renormalised Hamiltonian and the factors that renormalise the kinetic energy of holes and the Heisenberg spin-spin coupling are calculated using…
Using an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al doping concentration 0<x<=1. We apply the coherent potential approach to handle the…
Recent investigations of the magnetic properties and the discovery of superconductivity in quasi-one-dimensional triangular lattice organic charge-transfer solids have indicated the severe limitations of the effective 1/2-filled band…
We have theoretically investigated two-band models of graded-gap superlattices within the envelope-function approximation. Assuming that the gap varies linearly with spatial coordinate, we are able to find exact solutions of the…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
The electronic structure of bulk GaAs$_{1-x}$Bi$_x$ systems for different atomic configurations and Bi concentrations is calculated using density functional theory. The results show a Bi-induced splitting between the light-hole and…
The linear combination of bulk bands method recently introduced by Wang, Franceschetti and Zunger [Phys. Rev. Lett.78, 2819 (1997)] is applied to a calculation of energy bands and optical constants of (GaAs)$_n$/(AlAs)$_n$ and…
We report theoretical electronic structure of Fibonacci superlattices of narrow-gap III-V semiconductors. Electron dynamics is accurately described within the envelope-function approximation in a two-band model. Quasiperiodicity is…
We formulate the multi-band kp theory of hyperfine interactions for semiconductor nanostructures in the envelope function approximation. We apply this theoretical description to the fluctuations of the longitudinal and transverse Overhauser…
We calculate the electronic and optical properties of InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattices within relativistic density functional theory. To have a good description of the electronic and optical properties, the modified…
Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…
In this work, three InAs/InAs$_{0.65}$Sb$_{0.35}$ superlattices with different periods were investigated using photoluminescence and photoreflectance measurements and their band structure was simulated using a 14 bulk-band kp model. The…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
We present a theoretical analysis of mid-infrared radiative recombination in InAs/GaSb superlattices (SLs). We employ a semi-analytical plane wave expansion method in conjunction with an 8-band $\mathbf{k} \cdot \mathbf{p}$ Hamiltonian to…
Metallic behavior of band-insulator/ Mott-insulator interfaces was observed in artificial perovskite superlattices such as in nanoscale SrTiO3/LaTiO3 multilayers. Applying a semiclassical perspective to the parallel electronic transport we…