Related papers: Gallium self-interstitial relaxation in Gallium Ar…
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…
We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good…
We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all…
Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. However, after decades of experimental investigation, the immobile Ga vacancy eludes observation, raising the question: Where is the Ga vacancy?…
The electronic structure around a single As antisite in GaAs is investigated in bulk and near the surface both in the stable and the metastable atomic configurations. The most characteristic electronic structures of As antisite is the…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…
A Gallium interstitial defect (Ga$_{\textrm{i}}$) is thought to be responsible for the spectacular spin-dependent recombination (SDR) in GaAs$_{1-x}$N$_x$ dilute nitride semiconductors. Current understanding associates this defect with two…
Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N…
The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…
Enthalpies of formation of gallium interstitials and all the other native point defects in gallium arsenide are calculated using the same well-converged \emph{ab initio} techniques. Using these results, equilibrium concentrations of these…
Gallium (Ga) displays several metastable phases. Superconductivity is strongly enhanced in the metastable $\mathrm{\beta}$-Ga with a critical temperature $T_\mathrm{c}= 6.04(5)\,\mathrm{K}$, while stable $\mathrm{\alpha}$-Ga has a much…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
Distribution of aluminum and gallium atoms over the tetrahedral and octahedral sites in the garnet structure was studied in the mixed Lu3Al5-xGaxO12 crystals using the 27Al and 71Ga MAS NMR together with the single crystal 71Ga NMR. The…
Disorder-induced ordering and unprecedentedly high radiation tolerance in $\gamma$-phase of gallium oxide is a recent spectacular discovery at the intersection of the fundamental physics and electronic applications. Importantly, by far,…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
The low symmetry of monoclinic $\beta$-Ga$_2$O$_3$ leads to elaborate intrinsic defects, such as Ga vacancies split amongst multiple lattice sites. These defects contribute to fast, anisotropic Ga diffusion, yet their complexity makes it…
A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…