Related papers: Intrinsic point defects in aluminum antimonide
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…
We studied the effects of point defects and Hg impurities in the electronic properties of bismuth iodide (Bi$_4$I$_4$). Our transport measurements after annealing at different temperatures show that the resistivity of Bi$_4$I$_4$ depends on…
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…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
We study a four-band model for the iron oxypnictides, in which the superconducting properties are assumed to be determined by the interband coupling between hole-like and electron-like Fermi sheets. We show that reasonable parameters can…
We use \textit{ab initio} calculations to estimate formation energies of cation (transition metal) antisite defects at oxide interfaces and to understand the basic physical effects that drive or suppress the formation of these defects.…
The $s=1$ Heisenberg Antiferromagnet is studied in the presence of two kinds of local impurities. First, a perturbed antiferromagnetic bond with $J'\ne J$ at the center of an even-length open chain is considered. Using the density matrix…
We present the results on the anomalous 2D transport behavior by employing Drude-Boltzmann transport theory and taking into account the realistic charge impurity scattering effects. Our results show quantitative agreement with the existing…
We calculate analytically the charge density $\rho_{\text{ind}}(\boldsymbol{r})$ at small distances induced by a Coulomb impurity in two-dimensional transition metal dichalcogenides. The calculations were performed exactly in the coupling…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found…
Laser blow-off injections of aluminum and tungsten have been performed on the DIII-D tokamak to investigate the variation of impurity transport in a set of dedicated ion and electron heating scans with a fixed value of the external torque.…
We developed the theory of finite volume form factors in the presence of integrable defects. These finite volume form factors are expressed in terms of the infinite volume form factors and the finite volume density of states and incorporate…
We present an extended study of single impurity atoms and atomic swaps in half-metallic CrAs, CrSb and CrSe zinc-blende compounds. Although the perfect alloys present a rather large gap in the minority-spin band, all defects under study,…
The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and…
Characterizing intrinsic defects is an important step in evaluating materials for new optoelectronic device applications. For photomultipliers, suppressing dark currents is critical, but there exists a tradeoff between maximizing the band…
The presence of a point defect typically breaks the stoichiometry in a semiconductor. For example, a vacancy on an A-site in an AB compound makes the crystal B-rich. As the stoichiometry changes, so do the chemical potentials. While the…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…
We obtain exact charged AdS black hole solutions in Einstein Lambda gravity including the effects of Born Infeld nonlinear electrodynamics and Perfect Fluid Dark Matter. The influence of the PFDM and BI parameters on the event horizon is…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…