65 years of ZnO research–old and very recent results
C Klingshirn, J Fallert, H Zhou, J Sartor… - … status solidi (b), 2010 - Wiley Online Library
The research on ZnO has a long history but experiences an extremely vivid revival during
the last 10 years. We critically discuss in this didactical review old and new results …
the last 10 years. We critically discuss in this didactical review old and new results …
Screened hybrid density functionals for solid-state chemistry and physics
BG Janesko, TM Henderson… - Physical Chemistry …, 2009 - pubs.rsc.org
Density functional theory incorporating hybrid exchange–correlation functionals has been
extraordinarily successful in providing accurate, computationally tractable treatments of …
extraordinarily successful in providing accurate, computationally tractable treatments of …
Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations
Using quasiparticle band structures based on modern electronic-structure theory, we
calculate the branch-point energies for zinc blende (GaN, InN), rocksalt (MgO, CdO), wurtzite …
calculate the branch-point energies for zinc blende (GaN, InN), rocksalt (MgO, CdO), wurtzite …
Tin dioxide from first principles: Quasiparticle electronic states and optical properties
The structural, electronic, and optical properties of the semiconducting oxide SnO 2 are
investigated using first-principles calculations. We employ the G 0 W 0 formalism based on …
investigated using first-principles calculations. We employ the G 0 W 0 formalism based on …
Accurate electronic and optical properties of hexagonal germanium for optoelectronic applications
C Rödl, J Furthmüller, JR Suckert, V Armuzza… - Physical Review …, 2019 - APS
High-quality defect-free lonsdaleite Si and Ge can now be grown on hexagonal nanowire
substrates. These hexagonal phases of group-IV semiconductors have been predicted to …
substrates. These hexagonal phases of group-IV semiconductors have been predicted to …
Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations
We compute optical properties including excitonic effects for the equilibrium polymorphs of
three group-II metal monoxides by solving the Bethe-Salpeter equation. The underlying …
three group-II metal monoxides by solving the Bethe-Salpeter equation. The underlying …
Quasiparticle Self-Consistent GW Method for the Spectral Properties of Complex Materials
F Bruneval, M Gatti - … Principles Approaches to Spectroscopic Properties of …, 2014 - Springer
The GW approximation to the formally exact many-body perturbation theory has been
applied successfully to materials for several decades. Since the practical calculations are …
applied successfully to materials for several decades. Since the practical calculations are …
Efficient approach to solve the Bethe-Salpeter equation for excitonic bound states
Excitonic effects in optical spectra and electron-hole pair excitations are described by
solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of …
solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of …
Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes
LC De Carvalho, A Schleife, F Bechstedt - Physical Review B—Condensed …, 2011 - APS
Results for structural and elastic properties of wurtzite and zinc-blende group-III nitrides are
calculated using the recently developed AM05 exchange-correlation (XC) functional. They …
calculated using the recently developed AM05 exchange-correlation (XC) functional. They …
Electronic and mechanical coupling in bent ZnO nanowires
Semiconductor nanowires (NWs) are currently attracting a great deal of interest as they are
expected to play an important role in the development of nanometer-scale technologies.[1] …
expected to play an important role in the development of nanometer-scale technologies.[1] …