Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors

Recently the point defect responsible for the intra-3$d$ luminescence of cobalt in doped ZnO samples has been indentified\,\cite{pssb2019}. In this work we further extend our investigation to other point defects in Co-doped ZnO. We use density-functional theory and GW calculations to determined the orbital-resolved band structure of cobalt doped zinc oxide (ZnO). We show that mainly O-p and Co-d orbitals take part in the process and confirm that an oxygen interstitial nearb...

Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and GGA (generalized gradient approximation) are reasonably well captured by QS$GW$ self-energy without any {\it ad hoc} parameter or any ambiguity related to the double-counting and the downfolding issues. While the spectral weight transfer to...

Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from single-photon emitters to high efficiency LEDs. While there has been a great deal of experimental work developing fabrication processes for these structures, theoretical calculations have been limited due to a lack of atomistic models that ...

We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the linearized muffin-tin-orbital (LMTO) method supply the input for generating the Green function G and the screened Coulomb interaction W. A mixed basis is used for the expansion of W, consisting of plane waves in the interstitial region and augment...

Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn-Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange correlation functional ``starting point'', are used to construct $G$ and $W$, and then perturbatively corrected by the resultant $GW$ self-energy. In ...

We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. We strictly followed the Bagayoko, Zhao, and William (BZW) method as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, direct band gap of 1.429 eV, at an experimental lattice cons...

The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of these materials. While DFT provides reliable structures and stabilities of perovskites, it performs poorly in electronic structure prediction. The relativistic GW approximation has been demonstrated to be able to capture electr...

We combine the effect of the electron-electron and electron-phonon interactions to study the electronic and optical properties of zb-GaN. We show that only by treating the two effects at the same time it is possible to obtain an unprecedented agreement of the zero and finite-temperature electronic gaps and absorption spectra with the experimental results. Compared to the state-of-the-art results our calculations predict a large effect on the main absorption peak position and ...

We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the quasiparticle (QP) and excitonic properties of materials. The GW approximation has proven to be effective in accurately predicting bandgaps of a wide range of materials by overcoming the bandgap underestimation issues of the more widely used density ...

The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to determine QP energies is the GW approximation. Although the GW method has been widely applied to many typical semiconductors and insulators, its application to more complex compounds such as transition metal oxide perovskites has been comparatively rare, and its proper use is not well established from a...