Related papers: Intrinsic point defects in aluminum antimonide

Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…

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…

We present a quantitative theory for ferromagnetism in diluted III-V ferromagnetic semi-conductors in the presence of the two types of defects commonly supposed to be responsible for compensation: As anti-sites and Mn interstitials. In each…

The impurity resistivity, also known as the residual resistivity, is calculated ab initio using multiple-scattering theory. The mean-free path is calculated by solving the Boltzmann equation iteratively. The resistivity due to…

Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We…

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…

We present a method for the determination of the local concentrations of interstitial and substitutional Mn atoms and As antisite defects in GaMnAs. The method relies on the sensitivity of the structure factors of weak reflections to the…

Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…

Zinc sulfide (ZnS) based materials are widely used in many applications. Yet, due to a lack of detailed knowledge of defect energy levels, the electrical properties and luminescence mechanisms in the materials still give rise to debate.…

We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…

We explore theoretically impurity states in the antiferromagnetic spin-density wave state of the iron arsenide. Two types of impurity models are employed: one has only the intraband scattering while the other has both the intraband and…

We use the numerical renormalization group method to study an Anderson impurity in a conduction band with the density of states varying as rho(omega) \propto |omega|^r with r>0. We find two different fixed points: a local-moment fixed point…

Ultra-pure materials are highly valued as model systems for the study of intrinsic physics. Frequently, however, the crystal growth of such pristine samples requires significant optimization. PtSn$_4$ is a rare example of a material that…

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…

Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…

We examine the properties of an infinite-$U$ Anderson impurity coupled to both normal and superconducting metals. Both the cases of a quantum dot and a quantum point contact containing an impurity are considered; for the latter, we study…

This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…

ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…