Related papers: Energetics and electronic structure of native poin…
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…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
The native point defects are studied in LiGaO2 using hybrid functional calculations. We find that the relative energy of formation of the cation vacancies and the cation antisite defects depends strongly on the chemical potential…
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…
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…
Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase $Ti_2GeC$ and $Ti_3GeC_2$ compounds. Ge vacancy with formation energy of 2.87 eV was the most…
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…
We present a first-principles computational study of cation-Se $\Sigma$3 (112) grain boundaries in CuGaSe$_2$. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic…
We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations. An analysis of the numerical results…
Calcium oxide (CaO) is a promising host for quantum defects because of its ultrawide band gap and potential for long spin coherence times. Using hybrid functional calculations, we investigate the intrinsic point defects and how they limit…
An influence of Mg and Si dopants on the formation energies and the concentration of point defects in yttrium aluminum garnet (YAG) is studied using the density functional approach. The formation energies of Mg and Si substitutional and…
A density functional study is presented of the interstitial Zn$_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…
Ceria (CeO$_2$) is a material of significant technological importance. A detailed understanding of the material's defect physics and chemistry is key to understanding and optimizing its properties. Here, we report a hybrid…
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…
Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first-principles hybrid density functional study of the structure,…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
First-principles calculations are employed to explore avenues to increase the N\'eel temperature ($T_{\mathrm{N}}$) of the magnetoelectric antiferromagnet Cr$_2$O$_3$ through doping. Employing the hybrid functional method, we calculate the…