Wide-band-gap GaN and Ga-rich InGaN alloys, with energy gaps covering the blue and
near-ultraviolet parts of the electromagnetic spectrum, are one group of the dominant …

An efficient method for the prediction of fundamental band gaps in solids using density
functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (Δ SCF) …

We review some salient points in the derivation of density functional theory (DFT) and of the
local density approximation (LDA) of it. We then articulate an understanding of DFT and LDA …

We present ab initio calculations of the electronic structure and the optical properties of InN
crystallizing in wurtzite, zinc-blende, and rocksalt structures. They are based on well …

Ab-initio, self-consistent electronic energy bands of rutile TiO 2 are reported within the local
density functional approximation (LDA). Our first principle, non-relativistic and ground state …

Cubic InN layers were grown by plasma assisted molecular beam epitaxy on 3 C-Si C (001)
substrates at growth temperatures from 419 to 490 C⁠. X-ray diffraction investigations show …

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of
cubic SrTiO 3 perovskite. Our non-relativistic calculations employed a generalized gradient …

We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-
consistently the two inherently coupled equations of density functional theory (DFT) …

We present the results from ab-initio, self-consistent density functional theory (DFT)
calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We …

We report the calculated band gap of wurtzite indium nitride. Our ab initio computations
employed a local-density approximation (LDA) potential and the linear combination of …