相关论文: Quasiparticle and Optical Properties of Rutile and…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
TiO$_2$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV. Several non-metals have been doped experimentally for…
Phonon density of states calculation shows that a new TiO2 polymorph with tridymite structure is mechanically stable. Enthalpies of 9 TiO2 polymorphs under different pressure are presented to study the relative stability of the TiO2…
Strontium titanate SrTiO$_3$ is one of the most studied and paradigmatic transition metal oxides. Recently, a breakthrough has been achieved with the fabrication of freestanding SrTiO$_3$ ultrathin films down to the monolayer limit.…
The binding energy and the corresponding wave function of excitons in GaAs-based finite square quantum wells (QWs) are calculated by the direct numerical solution of the three-dimensional Schroedinger equation. The precise results for the…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
We present a study of VO2 in the rutile and monoclinic (M1) phases by means of all-electron full-potential LMTO GW calculation. Full frequency dependence and the off-diagonal matrix elements of the self-energy are taken into account. As a…
We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
A study is presented of the electronic band structure and optical absorption spectrum of monolayer WSe$_2$ using an all-electron quasiparticle self-consistent $GW$ approach, QS$G\hat W$, in which the screened Coulomb interaction $\hat W$ is…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
Titanium dioxide has been extensively studied in recent decades for its important photocatalytic application in environmental purification. The search for a method to narrow the optical band-gap of TiO2 plays a key role for enhancing its…
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
Combining a precise ab initio electron band structure calculation of the TiO2 rutile structure with the temperature evolution of the Ti mean-square displacements, we reproduce a puzzling temperature increase of the electric field gradient…
Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
{\alpha}-phase Ruthenium (III) chloride ({\alpha}-RuCl3) has attracted significant attention because of its potential for realizing Kitaev quantum spin liquid. In this work, we employ first-principles many-body perturbation theory to study…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
The optical dielectric function of ZnGeN$_2$ is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)$G\hat W$ method using two different levels of approximation: the…