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Linear optical properties in the projector-augmented wave methodology
In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previous
Absorption and Emission of Hexagonal InN. Evidence of Narrow Fundamental Band Gap.
(a) Ioffe Physico-Technical Institute, Russian Academy of Science, Polytekhnicheskaya 26, 194021 St. Petersburg, Russia (b) Institut für Festkörpertheorie and Theoretische Optik,
Band Gap of Hexagonal InN and InGaN Alloys
A survey of most recent studies of optical absorption, photoluminescence, photoluminescence excitation, and photomodulated reflectance spectra of single-crystalline hexagonal InN layers is presented.
Polytypism and Properties of Silicon Carbide
The relationship between crystal structure and related material properties is discussed for the common 3C, 6H, 4H, and 2H polytypes of SiC. The theoretical results are derived in the framework of
Accurate band gaps of AlGaN‚ InGaN‚ and AlInN alloys calculations based on LDA-1/2 approach
We present parameter-free calculations of electronic properties of InGaN, InAlN, and AlGaN alloys. The calculations are based on a generalized quasichemical approach, to account for disorder and
Ground‐ and excited‐state properties of DNA base molecules from plane‐wave calculations using ultrasoft pseudopotentials
The comparison of the results with experimental data and results obtained by using quantum chemistry methods show that in specific cases gradient‐corrected density‐functional theory (DFT‐GGA) calculations using ultrasoft pseudopotentials and a plane‐wave basis may be a numerically efficient and accurate alternative to methods employing localized orbitals for the expansion of the electron wave functions.
Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114
Spin-orbit effects approximately scale like ${Z}^{2}$ and therefore become very important in the bonding of the heavier $p$-group elements in the periodic table. Here we show by first-principles