Related papers: Defect Energy Levels in Density Functional Calcula…
We present an experimental investigation of band-gap shrinkage in n-type GaN using photoluminescence spectroscopy, as a function of electron concentration and temperature. The observed systematic shift of the band-to-band transition energy…
Knowing the electronic structure of a material is essential in energy applications to rationalize its performance and propose alternatives. Materials for thermoelectric applications are generally small-gap semiconductors and should have a…
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
In a density-imbalanced bilayer Wigner crystal, where the ratio of electron densities in separate layers deviates slightly from unity, defects spontaneously form in one or both layers in the ground state of the system. Due to quantum…
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium…
Standard approximations for the exchange-correlation functional are known to deviate from linear dependence of the energy on the electron and spin numbers (in -space). Violation of this flat-plane condition underlies the failure of all…
We extend the ideas of using AdS/CFT to calculate energy loss of extended defects in strongly coupled systems to general holographic metrics. We find the equations of motion governing uniformly moving defects of various dimension and…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
The energy spectrum for a system of atoms in a periodic potential can exhibit a gap in the band structure. We describe a system in which a laser is used to produce a mechanical potential for the atoms, and a standing wave light field is…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We report a fully {\it ab-initio} calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap…
Energetic disorder has been known for decades to limit the performance of structurally disordered semiconductors such as amorphous silicon and organic semiconductors. However, in the past years, high performance organic solar cells have…