Related papers: Improved self-energy correction method for accurat…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
In this work, we study linear error-correcting codes against adversarial insertion-deletion (indel) errors. While most constructions for the indel model are nonlinear, linear codes offer compact representations, efficient encoding, and…
Full one-loop electroweak corrections to the on-shell decay $H^+ \to W^+A^0$ are computed in the framework of models with two Higgs doublets (THDM). Such a decay may be dominant for $H^{\pm}$ over a wide range of parameter space relevant at…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
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…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
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…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
This is the revised version of Sect. I - IV of the paper https://doi.org/10.1103/PhysRevD.89.125022 originally published in 2014. The thing is that in https://doi.org/10.1103/PhysRevD.89.125022 the text was insufficiently clear and, in…
We investigate a specific set of two-loop self-energy corrections involving squared decay rates and point out that their interpretation is highly problematic. The corrections cannot be interpreted as radiative energy shifts in the usual…
After 10 years of steadily increasing the experimental precision at LEP/SLC, there is a strong demand on an update of existing programs for fermion pair production. We present a rederivation of the O(alpha) Bremsstrahlung corrections to…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
First-principles calculations of charged defects have become a cornerstone of research in semiconductors and insulators by providing insights into their fundamental physical properties. But current standard approach using the so-called…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
The semi-classical Wigner-Kirkwood $\hbar$ expansion method is used to calculate shell corrections for spherical and deformed nuclei. The expansion is carried out up to fourth order in $\hbar$. A systematic study of Wigner-Kirkwood averaged…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…