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Eigensolutions of the Wigner-Eisenbud problem for a cylindrical nanowire within finite volume method
We present a finite volume method for computing a representative range of eigenvalues and eigenvectors of the Schrödinger operator on a three dimensional cylindrically symmetric bounded domain with mixed boundary conditions. More specifically, we deal with a semiconductor nanowire which consists of a dominant host material and contains heterostructure features such as double-barriers or quantum dots. The three dimensional Schrödinger operator is reduced to a family of two dimensional Schrödinger operators distinguished by a centrifugal potential. Ultimately, we numerically treat them by means of a finite volume method. We consider a uniform, boundary conforming Delaunay mesh, which additionally conforms to the material interfaces. The 1/r singularity is eliminated by approximating r at the vertexes of the Voronoi boxes. We study how the anisotropy of the effective mass tensor acts on the uniform approximation of the first K eigenvalues and eigenvectors and their sequential arrangement. There exists an optimal uniform Delaunay discretization with matching anisotropy. This anisotropic discretization yields best accuracy also in the presence of a mildly varying scattering potential, shown exemplarily for a nanowire resonant tunneling diode. For potentials with 1/r singularity one retrieves the theoretically established first order convergence, while the second order convergence is recovered only on uniform grids with an anisotropy correction.
Direct computation of elliptic singularities across anisotropic, multi-material edges
We characterise the singularities of elliptic div-grad operators at points or edges where several materials meet on a Dirichlet or Neumann part of the boundary of a two- or three-dimensional domain. Special emphasis is put on anisotropic coefficient matrices. The singularities can be computed as roots of a characteristic transcendental equation. We establish uniform bounds for the singular values for several classes of three- and fourmaterial edges. These bounds can be used to prove optimal regularity results for elliptic div-grad operators on three-dimensional, heterogeneous, polyhedral domains with mixed boundary conditions. We demonstrate this for the benchmark Lshape problem.
Modeling and simulation of strained quantum wells in semiconductorlasers
A model allowing for efficiently obtaining band structure information on semiconductor Quantum Well structures will be demonstrated which is based on matrix-valued kp-Schrödinger operators. Effects such as confinement, band mixing, spin-orbit interaction and strain can be treated consistently. The impact of prominent Coulomb effects can be calculated by including the Hartree interaction via the Poisson equation and the bandgap renormalization via exchange-correlation potentials, resulting in generalized (matrix-valued) Schrödinger-Poisson systems. Band structure information enters via densities and the optical response function into comprehensive simulations of Multi Quantum Well lasers. These device simulations yield valuable information on device characteristics, including effects of carrier transport, waveguiding and heating and can be used for optimization.
Optimal elliptic regularity at the crossing of a material interface and a Neumann boundary edge
We investigate optimal elliptic regularity of anisotropic div-grad operators in three dimensions at the crossing of a material interface and an edge of the spatial domain on the Neumann boundary part within the scale of Sobolev spaces.
Optimal Sobolev regularity for linear second-order divergence elliptic operators occurring in real-world problems
On bounded three-dimensional domains, we consider divergence-type operators including mixed homogeneous Dirichlet and Neumann boundary conditions and discontinuous coefficient functions. We develop a geometric framework in which it is possible to prove that the operator provides an isomorphism of suitable function spaces. In particular, in these spaces, the gradient of solutions turns out to be integrable with exponent larger than the space dimension three. Relevant examples from real-world applications are provided in great detail.
Electronic states in semiconductor nanostructures and upscaling to semi-classical models
In semiconductor devices one basically distinguishes three spatial scales: The atomistic scale of the bulk semiconductor materials (sub-Angstroem), the scale of the interaction zone at the interface between two semiconductor materials together with the scale of the resulting size quantization (nanometer) and the scale of the device itself (micrometer). The paper focuses on the two scale transitions inherent in the hierarchy of scales in the device. We start with the description of the band structure of the bulk material by kp Hamiltonians on the atomistic scale. We describe how the envelope function approximation allows to construct kp Schroedinger operators describing the electronic states at the nanoscale which are closely related to the kp Hamiltonians. Special emphasis is placed on the possible existence of spurious modes in the kp Schroedinger model on the nanoscale which are inherited from anomalous band bending on the atomistic scale. We review results of the mathematical analysis of these multi-band kp Schroedinger operators. Besides of the confirmation of the main facts about the band structure usually taken for granted ...
Optimal elliptic Sobolev regularity near three-dimensional, multi-material Neumann vertices
We study relative stability properties of different clusters of closely packed one- and two-dimensional localized peaks of the Swift-Hohenberg equation. We demonstrate the existence of a 'spatial Maxwell' point where clusters are almost equally stable, irrespective of the number of pes involved. Above (below) the Maxwell point, clusters become more (less) stable with the increase of the number of peaks
Analyticity for some operator functions from statistical quantum mechanics : dedicated to Günter Albinus
For rather general thermodynamic equilibrium distribution functions the density of a statistical ensemble of quantum mechanical particles depends analytically on the potential in the Schrödinger operator describing the quantum system. A key to the proof is that the resolvent to a power less than one of an elliptic operator with non-smooth coefficients, and mixed Dirichlet/Neumann boundary conditions on a bounded up to three-dimensional Lipschitz domain factorizes over the space of essentially bounded functions.
Monotonicity properties of the quantum mechanical particle density
An elementary proof of the anti-monotonicity of the quantum mechanical particle density with respect to the potential in the Hamiltonian is given for a large class of admissible thermodynamic equilibrium distribution functions. In particular the zero temperature case is included.