相关论文: In2O3 doped with hydrogen: electronic structure an…
We study the quasiparticle band gap of the hybrid organic-inorganic lead halide perovskite CH$_3$NH$_3$PbI$_3$, using many-body perturbation theory based on the $GW$ approximation. We perform a systematic analysis of the band gap…
The development of efficient photoelectrodes via defect engineering of wide-band gap metal oxides has been the prime focus for many years. Specifically, the effect of carbon defects in wide-band gap metal oxides on their performance in…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
The tailored optical properties of $(In_xGa_{1-x})_2O_3$ microcrystalline films were studied as a function of composition x via transmission, Urbach energy analysis, and spatial photoluminescence (PL) mapping of the self-trapped hole (STH)…
The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant…
Recently synthesized hexagonal-diamond silicon, germanium, and silicon-germanium nanowires exhibit remarkable optical and electronic properties when compared to cubic-diamond polytypes. Because of the metastability of the hexagonal-diamond…
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…
Candidate systems for topologically-protected qubits include two-dimensional electron gases (2DEGs) based on heterostructures exhibiting a strong spin-orbit interaction (SOI) and superconductivity via the proximity effect. For InAs- or…
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but…
In2O3 is an n-type transparent semiconducting oxide possessing a surface electron accumulation layer (SEAL) like several other relevant semiconductors, such as InAs, InN, SnO2, and ZnO. Even though the SEAL is within the core of the…
A study based on density functional theory calculations was performed for the three charge states of interstitial hydrogen in Yttria. The present calculations were carried out by employing the GGA-PBE and the HSE06 exchange-correlation…
In2O3 is a prototype wide-band-gap semiconductor that exhibits metallic conductivity when highly doped with Sn while retaining a high degree of transparency to visible light. It is widely used as a transparent window/electrode in solar…
We investigate the possibility that Hf defects exist in the Si channel of HfO2 Si-based metal-oxide-semiconductor devices. We have studied, using ab initio Density Functional Theory calculations, substitutional and interstitial Hf…
The iron(III) center in ferroelectric PbTiO3 together with an oxygen vacancy forms a charged defect associate, oriented along the crystallographic c-axis. Its microscopic structure has been analyzed in detail comparing results from a…
We have found a quantitative connection between the evolution of the inhomogeneous nanoscale electronic gaps (INSEG) state detected in Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ by scanning tunneling microscopy/spectroscopy (STM/S) and the two…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
The electronic structure of vanadium sesquioxide in its different phases has been calculated using the screened exchange (sX) hybrid functional. The hybrid functional reproduces the electronic properties of all three phases, the…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…