Related papers: Valence-band mixing in first-principles envelope-f…
We present the characterization of the band structure of GaAs/AlAs quantum-wire 1D superlattices performed by magnetophonon resonance with pulsed magnetic fields up to 35 T. The samples, generated by the "atomic saw method" from original…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
The presence of periodic modulation in graphene leads to a reconstruction of the band structure and formation of minibands. In an external uniform magnetic field, a fractal energy spectrum called Hofstadter butterfly is formed. Particularly…
We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…
To clarify the whole picture of the valence-band structures of prototype ferromagnetic semiconductors (III,Mn)As (III: In and Ga), we perform systematic experiments of the resonant tunneling spectroscopy on [(In_0.53Ga_0.47)_1-x Mn_x]As…
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…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
This paper is divided in two parts. In the first part, the inverse spectral problem for tight-binding hamiltonians is studied. This problem is shown to have an infinite number of solutions for properly chosen energies. The space of such…
Understanding (and controlling) hyperfine interactions in semiconductor nanostructures is important for fundamental studies of material properties as well as for quantum information processing with electron, hole, and nuclear-spin states.…
Using an $sp^{3}s^{*}$ tight-binding model we demonstrate how the observed strong bowing of the band gap and spin-orbit-splitting with increasing Bi composition in the dilute bismide alloy GaBi$_{x}$As$_{1-x}$ can be described in terms of a…
The Haldane model on the honeycomb lattice is a paradigmatic example of a Hamiltonian featuring topologically distinct phases of matter. It describes a mechanism through which a quantum Hall effect can appear as an intrinsic property of a…
We use realistic pseudopotentials and a plane-wave basis to study the electronic structure of non-periodic, three-dimensional, 2000-atom (AlAs)_n/(GaAs)_m (001) superlattices, where the individual layer thicknesses n,m = {1,2,3} are…
We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…
The interlayer exchange coupling mediated by valence band electrons in all-semiconductor IV-VI magnetic/nonmagnetic superlattices is studied theoretically. A 3D tight-binding model, accounting for the band and magnetic structure of the…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…
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…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
We report the results of magnetotransport experiments carried out on low-disorder 2D hole gases (2DHG) in the strongly correlated liquid regime, hosted in dopant-free (100) GaAs/AlGaAs single heterojunctions. Over a wide range of 2DHG…