Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
AL Kutepov - Physical Review B, 2016 - APS
A few self-consistent schemes to solve the Hedin equations are presented. They include
vertex corrections of different complexity. Commonly used quasiparticle approximation for …
vertex corrections of different complexity. Commonly used quasiparticle approximation for …
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
In view of the continuous theoretical efforts aimed at an accurate microscopic description of
the strongly correlated transition metal oxides and related materials, we show that with …
the strongly correlated transition metal oxides and related materials, we show that with …
Role of the plasmon-pole model in the approximation
Band gaps and band-edge energy levels are computed using the many-body perturbation
theory within the GW approximation, with four common plasmon pole models (PPMs) and …
theory within the GW approximation, with four common plasmon pole models (PPMs) and …
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by
the availability of high-quality pseudopotentials that are both accurate in QMC and …
the availability of high-quality pseudopotentials that are both accurate in QMC and …
Synthesis of ZnO/Al: ZnO nanomaterial: structural and band gap variation in ZnO nanomaterial by Al do**
Abstract Pure ZnO and Al-doped ZnO nanomaterial have been successfully fabricated using
zinc acetate dihydrate in a basic aqueous solution of KOH through solution precipitation …
zinc acetate dihydrate in a basic aqueous solution of KOH through solution precipitation …
[HTML][HTML] Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to
study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc …
study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc …
First-principles study on the electronic and optical properties of Bi 2 WO 6
Photocatalytic materials attract continued scientific interest due to their possible application
in energy harvesting. These applications critically rely on efficient photon absorption and …
in energy harvesting. These applications critically rely on efficient photon absorption and …
On the transparent conducting oxide Al doped ZnO: First Principles and Boltzmann equations study
We report, in this work, a theoretical study on the electronic, optical and electrical properties
of pure and Al doped ZnO with different concentrations. In fact, we investigate these …
of pure and Al doped ZnO with different concentrations. In fact, we investigate these …
A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO
The calculation of defect levels in semiconductors within a density functional theory
approach suffers greatly from the band gap problem. We propose a band gap correction …
approach suffers greatly from the band gap problem. We propose a band gap correction …
Fast and accurate approximate quasiparticle band structure calculations of ZnO, CdO, and MgO polymorphs
We investigate ZnO, CdO, and MgO oxides crystallizing in rocksalt, wurtzite, and zincblende
structures. Whereas in MgO calculations, the conventional LDA-1/2 method is employed …
structures. Whereas in MgO calculations, the conventional LDA-1/2 method is employed …