Related papers: Empirical Band-Gap Correction for LDA-Derived Atom…
The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the molecules of the $GW100$ test set. The obtained energies of the…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
Effective mass equations are the simplest models of carrier states in a semiconductor structures that reduce the complexity of a solid-state system to Schr\"odinger- or Pauli-like equations resempling those well known from quantum mechanics…
We perform an exact spherical geometry finite-size diagonalization calculation for the fractional quantum Hall ground state in three different experimentally relevant GaAs-Al_{x}Ga_{1-x}As systems: a wide parabolic quantum well, a narrow…
We present a comprehensive study of the optical properties of InAs/InP self-assembled quantum dots (QDs) using an empirical pseudopotential method and configuration interaction treatment of the many-particle effects. The results are…
We have investigated the band-gap pressure coefficients of self-assembled InAs/GaAs quantum dots by calculating 17 systems with different quantum dot shape, size, and alloying profile using atomistic empirical pseudopotential method within…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In…
A model in which a gap forms in the renormalized electronic density of state (DOS) with missing states recovered just above the pseudogap $\Delta_{pg}$, is able to give a robust description of the striking, triangular like, peak seen in the…
The $k \cdot p$ is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For…
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
Using a band-structure method that includes the correction to the band gap error in the local density approximation (LDA), we study the chemical trends of the band gap variation in III-V semiconductors and predict that the band gap for InN…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Quantum effects at the nanometric level have been observed in many confined structures, and particularly in semiconductor quantum dots (QDs). In this work, we propose a theoretical improvement of the so-called effective mass approximation…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…