First-principles envelope-function theory for lattice-matched semiconductor heterostructures

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 heterostructures with macroscopically neutral interfaces and no spontaneous bulk polarization. The key assumption -- proved in earlier numerical studies -- is that the heterostructure can be treated as a weak perturbation with respect to some periodic reference crystal, with the nonlinear response small in comparison to the linear response. Quadratic response theory is then used in conjunction with k.p perturbation theory to develop a multi-band effective-mass Hamiltonian (for slowly varying envelope functions) in which all interface band-mixing effects are determined by the linear response. To within terms of the same order as the position dependence of the effective mass, the quadratic response contributes only a bulk band offset term and an interface dipole term, both of which are diagonal in the effective-mass Hamiltonian. Long-range multipole Coulomb fields arise in quantum wires or dots, but have no qualitative effect in two-dimensional systems beyond a dipole contribution to the band offsets.Comment: 25 pages, no figures, RevTeX4; v3: final published versio

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Least action principle for envelope functions in abrupt heterostructures

We apply the envelope function approach to abrupt heterostructures starting with the least action principle for the microscopic wave function. The interface is treated nonperturbatively, and our approach is applicable to mismatched heterostructure. We obtain the interface connection rules for the multiband envelope function and the short-range interface terms which consist of two physically distinct contributions. The first one depends only on the structure of the interface, and the second one is completely determined by the bulk parameters. We discover new structure inversion asymmetry terms and new magnetic energy terms important in spintronic applications.Comment: 4 pages, 1 figur

Quadratic response theory for spin-orbit coupling in semiconductor heterostructures

This paper examines the properties of the self-energy operator in lattice-matched semiconductor heterostructures, focusing on nonanalytic behavior at small values of the crystal momentum, which gives rise to long-range Coulomb potentials. A nonlinear response theory is developed for nonlocal spin-dependent perturbing potentials. The ionic pseudopotential of the heterostructure is treated as a perturbation of a bulk reference crystal, and the self-energy is derived to second order in the perturbation. If spin-orbit coupling is neglected outside the atomic cores, the problem can be analyzed as if the perturbation were a local spin scalar, since the nonlocal spin-dependent part of the pseudopotential merely renormalizes the results obtained from a local perturbation. The spin-dependent terms in the self-energy therefore fall into two classes: short-range potentials that are analytic in momentum space, and long-range nonanalytic terms that arise from the screened Coulomb potential multiplied by a spin-dependent vertex function. For an insulator at zero temperature, it is shown that the electronic charge induced by a given perturbation is exactly linearly proportional to the charge of the perturbing potential. These results are used in a subsequent paper to develop a first-principles effective-mass theory with generalized Rashba spin-orbit coupling.Comment: 20 pages, no figures, RevTeX4; v2: final published versio

Finite Sized Atomistic Simulations of Screw Dislocations

The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider the response of dislocations to an applied stress and this introduces an additional force on the dislocation due to the presence of the boundary. Continuum mechanics is used to calculate the boundary force which is subsequently accounted for in the equilibrium condition for the dislocation. Using this formulation, the lattice resistance curve and the associated Peierls stress are calculated for screw dislocations in several close packed metals. As a concrete example of the boundary force method, we compute the bow out of a pinned screw dislocation; the line-tension of the dislocation is calculated from the results of the atomistic simulations using a variational principle that explicitly accounts for the boundary force.Comment: LaTex, 20 pages, 11 figure

Statics and Dynamics of an Inhomogeneously-Nonlinear Lattice

We introduce an inhomogeneously-nonlinear Schr{\"o}dinger lattice, featuring a defocusing segment, a focusing segment and a transitional interface between the two. We illustrate that such inhomogeneous settings present vastly different dynamical behavior than the one expected in their homogeneous counterparts in the vicinity of the interface. We analyze the relevant stationary states, as well as their stability by means of perturbation theory and linear stability analysis. We find good agreement with the numerical findings in the vicinity of the anti-continuum limit. For larger values of the coupling, we follow the relevant branches numerically and show that they terminate at values of the coupling strength which are larger for more extended solutions. The dynamical development of relevant instabilities is also monitored in the case of unstable solutions.Comment: 14 pages, 4 figure

Accurate quadratic-response approximation for the self-consistent pseudopotential of semiconductor nanostructures

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 (001) superlattices using the local-density approximation to density-functional theory and norm-conserving pseudopotentials without spin-orbit coupling. When the reference crystal is chosen to be the virtual-crystal average of the two bulk constituents, the absolute error in the quadratic-response potential for Gamma(15) valence electrons is about 2 meV for GaAs/AlAs and 5 meV for InGaAs/InP. Low-order multipole expansions of the electron density and potential response are shown to be accurate throughout a small neighborhood of each reciprocal lattice vector, thus providing a further simplification that is confirmed to be valid for slowly varying envelope functions. Although the linear response is about an order of magnitude larger than the quadratic response, the quadratic terms are important both quantitatively (if an accuracy of better than a few tens of meV is desired) and qualitatively (due to their different symmetry and long-range dipole effects).Comment: 16 pages, 20 figures; v2: new section on limitations of theor

A high stability semiconductor laser system for a 88^{88}Sr-based optical lattice clock

We describe a frequency stabilized diode laser at 698 nm used for high resolution spectroscopy of the 1S0-3P0 strontium clock transition. For the laser stabilization we use state-of-the-art symmetrically suspended optical cavities optimized for very low thermal noise at room temperature. Two-stage frequency stabilization to high finesse optical cavities results in measured laser frequency noise about a factor of three above the cavity thermal noise between 2 Hz and 11 Hz. With this system, we demonstrate high resolution remote spectroscopy on the 88Sr clock transition by transferring the laser output over a phase-noise-compensated 200 m-long fiber link between two separated laboratories. Our dedicated fiber link ensures a transfer of the optical carrier with frequency stability of 7 \cdot 10^{-18} after 100 s integration time, which could enable the observation of the strontium clock transition with an atomic Q of 10^{14}. Furthermore, with an eye towards the development of transportable optical clocks, we investigate how the complete laser system (laser+optics+cavity) can be influenced by environmental disturbances in terms of both short- and long-term frequency stability.Comment: 9 pages, 9 figures, submitted to Appl. Phys.