554 citations · 1.8k across the 12 of their papers we have counts for
12 papers
First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes
Martin Keller, Abderrezak Belabbes, Jürgen Furthmüller +2
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagon…
From pseudo-direct hexagonal germanium to direct silicon-germanium alloys
Pedro Borlido, Jens Renè Suckert, Jürgen Furthmüller +3
We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures i…
Efficient strain-induced light emission in lonsdaleite germanium
Jens René Suckert, Claudia Rödl, Jürgen Furthmüller +2
Lonsdaleite germanium has a direct band gap, but it is not an efficient light emitter due to the vanishing oscillator strength of electronic transitions at the fundamental gap. Tra…
Direct Bandgap Emission from Hexagonal Ge and SiGe Alloys
E. M. T. Fadaly, A. Dijkstra, J. R. Suckert +16
Silicon crystallized in the usual cubic (diamond) lattice structure has dominated the electronics industry for more than half a century. However, cubic silicon (Si), germanium (Ge)…
Quantization of spin Hall conductivity in two-dimensional topological insulators versus symmetry and spin-orbit interaction
Filipe Matusalem, Lars Matthes, Jürgen Furthmüller +3
The third-rank tensor of the static spin Hall conductivity is investigated for two-dimensional (2D) topological insulators by electronic structure calculations. Its seeming quantiz…
Dipole Analysis of the Dielectric Function of Colour Dispersive Materials: Application to Monoclinic GaO
Chris Sturm, Rüdiger Schmidt-Grund, Christian Kranert +3
We apply a generalized model for the determination and analysis of the dielectric function of optically anisotropic materials with colour dispersion to phonon modes and show that i…
Dielectric tensor of monoclinic GaO single crystals in the spectral range eV
Chris Sturm, Jürgen Furthmüller, Friedhelm Bechstedt +2
The dielectric tensor of -GaO was determined by generalized spectroscopic ellipsometry in a wide spectral range from to as well as…
Electronic and optical properties of Cadmium fluoride: the role of many-body effects
Giancarlo Cappellini, Jürgen Furthmüller, Emiliano Cadelano +1
Electronic excitations and optical spectra of are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body pert…
Electronic bands of III-V semiconductor polytypes and their alignment
Abderrezak Belabbes, Christian Panse, Jürgen Furthmüller +1
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction appl…
Ab-initio description of heterostructural alloys: Thermodynamic and structural properties of Mg_x Zn_{1-x} O and Cd_x Zn_{1-x} O
A. Schleife, M. Eisenacher, C. Rödl +3
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite…
First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs
A. Schleife, F. Fuchs, J. Furthmüller +1
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to inves…
Quasiparticle band structure based on a generalized Kohn-Sham scheme
F. Fuchs, J. Furthmüller, F. Bechstedt +2
We present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticl…