相关论文: Defect-impurity complex induced long-range ferroma…

We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…

Several experimental studies have referred to the grain boundary (GB) defect as the origin of the ferromagnetism in ZnO. However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and…

The mechanism for the ferromagnetic order of (Ga,Mn)As and (Ga,Mn)N is extensively studied over a vast range of Mn concentrations. We calculate the electronic structures of these materials using density functional theory in both the local…

The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…

We study the effect of various configurations of vacancies on the magnetic properties of graphene nanoflake (GNF) with screened realistic long-range electron interaction [T. O. Wehling, et. al., Phys. Rev. Lett. 106, 236805 (2011)] within…

Density functional calculations are performed to investigate the room temperature ferromagnetism in GaN:Cu nanowires (NWs). Our results indicate that two Cu dopants are most stable when they are near each other. Compared to bulk GaN:Cu, we…

In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional theory calculations. These issues mainly arise from the growth of nanowires under conditions different from…

Wurtzite ferroelectrics (e.g., $\mathrm{Al_{0.93}B_{0.07}N}$) are being explored for high-temperature and emerging near-, or in-compute, memory architectures due to the material advantages offered by their large remanent polarization and…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…

We study quantum interference corrections to the conductivity in (Ga,Mn)As ferromagnetic semiconductors using a model with disordered valence band holes coupled to localized Mn moments through a p-d kinetic-exchange interaction. We find…

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…

The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and…

The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…

Magnetic properties of Re substituting for the divalent Zn ions and impurity pairs in wurtzite and zinc blende ZnO are analyzed by employing the Generalized Gradient Approximation with the +U corrections. The +U term applied to d(Zn), p(O),…

The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…

We investigate the electronic and magnetic properties of (Ga,Mn)N nanocrystals using the density functional theory. We study both wurtzite and zinc-blende structures doped with one or two substitutional Mn impurities. For a single Mn dopant…

Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…

We study 1 or 2 neighboring Mn impurities, as well as complexes of 1 Mn and 1 or 2 Mg ions in a 64 atoms supercell of GaN by means of density functional calculations. Taking into account the electron correlation in the local spin density…