相关论文: First-principles envelope-function theory for latt…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
This paper presents a numerical implementation of a first-principles envelope-function theory derived recently by the author [B. A. Foreman, Phys. Rev. B 72, 165345 (2005)]. The examples studied deal with the valence subband structure of…
The Kohn-Luttinger envelope-function method is generalized to the case of heterostructures with atomically sharp heterojunctions based on lattice-matched layers of related semiconductors with zinc-blende symmetry. For electron states near…
We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…
Method of invariants is used to obtain effective kp-Hamiltonian with position-dependent band parameters and correct boundary conditions for electron and hole envelope functions in A3B5-heterostructures with arbitrary interface orientation.…
The spurious states found in numerical implementations of envelope function models for semiconductor heterostructures and nanostructures have been shown to be readily removed by employing a first-order difference scheme. This approach is…
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…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
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…
We consider 1D lattices described by Hubbard or Bose-Hubbard models, in the presence of periodic high-frequency perturbations, such as uniform ac force or modulation of hopping coefficients. Effective Hamiltonians for interacting particles…
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…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis…
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
We describe a procedure for mapping a self-consistent mean-field theory (also known as density functional theory) into a shell model Hamiltonian that includes quadrupole-quadrupole and monopole pairing interactions in a truncated space. We…
We derive a nonsymmetrized 8-band effective-mass Hamiltonian for quantum-dot heterostructures (QDHs) in Burt's envelope-function representation. The 8x8 radial Hamiltonian and the boundary conditions for the Schroedinger equation are…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
We use the Hamiltonian theory developed by Shankar and Murthy to study a quantum Hall system in a tilted magnetic field. With a finite width of the system in the $z$ direction, the parallel component of the magnetic field introduces…
We study the interplay between electronic interactions and quasiperiodicity in a one-dimensional narrow-band system, focusing on ground-state and low-energy excitation properties. Using band projection as low-energy effective approach, we…
Long-range effective methods are ubiquitous in physics and in quantum theory, in particular. Furthermore, the reliability of such methods is higher when the nature of short-ranged interactions need not be modeled explicitly. This may be…