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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partialExpand
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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 previousExpand
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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,Expand
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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 ofExpand
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Ground‐ and excited‐state properties of DNA base molecules from plane‐wave calculations using ultrasoft pseudopotentials
TLDR
We present equilibrium geometries, vibrational modes, dipole moments, ionization energies, electron affinities, and optical absorption spectra of the DNA base molecules adenine, thymine, guanine, and cytosine calculated from first principles. Expand
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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.Expand
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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 andExpand
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Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction
We use a plane-wave-pseudopotential code to study the surface energetics for the elemental semiconductors Ge, Si, and diamond from first principles. Various reconstruction geometries includingExpand
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