Related papers: Quasiparticle Calculations for Point Defects on Se…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
Previous methods for determining photonic quasicrystal (PQC) spectra have relied on the use of large supercells to compute the eigenfrequencies and/or local density of states (LDOS). In this manuscript, we present a method by which the…
The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 181903 (2011)], suggesting a possible application as a solar…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
Using a realistic ten-orbital tight-binding model Hamiltonian fitted to the angle-resolved photoemission (ARPES) data on LiFeAs, we analyze the temperature, frequency, and momentum dependencies of quasiparticle interference (QPI) to…
The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory…
Fractional quantum Hall-superconductor heterostructures may provide a platform towards non-abelian topological modes beyond Majoranas. However their quantitative theoretical study remains extremely challenging. We propose and implement a…
A method for the calculation of the electronic structure of pyramidal self-assembled InAs/GaAs quantum dots is presented. The method is based on exploiting the exact $\bar{C}_{4}$ symmetry of the 8-band $k\cdot p$ Hamiltonian with the…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
We have studied here the charge and statistics of quasiparticle excitations in FQH states on the basis of the Berry phase approach incorporating the fact that even number of flux quanta can be gauged away when the Berry phase is removed to…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Band edge and energy levels of truncated pyramidal In_x Ga_(1-x) As/GaAs (001) quantum dots are studied by single-band effective mass approach, and the dependence to stoichiometric percentages is investigated. It is shown that enhancement…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…
We present a semi-analytical approach to compute quasi-guided elastic wave modes in horizontally layered structures radiating into unbounded fluid or solid media. This problem is of relevance, e.g., for the simulation of guided ultrasound…
We describe in detail a set of ideas for implementing qubits, quantum gates and quantum gate networks in a semiconductor heterostructure device. Our proposal is based on an extension of the technology used for surface acoustic wave (SAW)…