相关论文: Zn vacancy-donor impurity complexes in ZnO

The sub-gap density of states of amorphous indium gallium zinc oxide ($a$-IGZO) is obtained using the ultrabroadband photoconduction (UBPC) response of thin-film transistors (TFTs). Density functional theory simulations classify the origin…

A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that…

Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…

We study the two-dimensional Hubbard model with nonmagnetic Zn impurities modeled by binary diagonal disorder using Quantum Monte Carlo within the Dynamical Cluster Approximation. With increasing Zn content we find a strong suppression of…

A two-band model involving the A- and B-valence bands was adopted to analyze the temperature dependent Hall effect measured on N-doped \textit{p}-type ZnO. The hole transport characteristics (mobilities, and effective Hall factor) are…

Substitution of isovalent non-magnetic defects, such as Zn, in CuO2 plane strongly modifies the magnetic properties of strongly electron correlated hole doped cuprate superconductors. The reason for enhanced uniform magnetic susceptibility,…

Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…

We study the Li interstitial diffusion in pristine and defective ZnO bulk by means of first-principles density functional theory (DFT) coupled with Nudged Elastic Band (NEB) calculations. We consider three types of point defects, i.e.,…

In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…

We study the interplay of quantum impurity, and collective spinon and holon dynamics in Zn doped high-T$_c$ cuprates in the normal state. The two-dimensional t-t$^{\prime}$-J models with one and a small amount of Zn impurity are…

A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…

Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond…

This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…

In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…

The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…

Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low…

The effect of non-magnetic Zn impurity on superconductivity in LaFe$_{1-y}$Zn$_y$AsO$_{1-x}$F$_x$ system is studied systematically. In the presence of Zn impurity, the superconducting transition temperature increases in the under-doped…

Oxygen vacancy (VO) is a common native point defects that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically,…

Despite the lack of reproducible experimental confirmation, group-V elements have been considered as possible sources of p-type doping in ZnO in the form of simple and complex defects. Using ab initio calculations, based on state-of-the-art…

Positron annihilation spectroscopy is used to study point defects in Zn/1-x/Mn/x/GeAs/2/ crystals with low Mn content 0 < x < 0.042 with disordered zincblende and chalcopyrite structure. The role of negatively charged vacancies and…