Related papers: Native point defects in CaS: A focus on doping lim…
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 propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…
We report the Shubnikov-de Haas (SdH) oscillations observed in the vortex liquid state of the quasi two dimensional organic superconductor $\kappa$-(BEDT-TTF)$_{2}$Cu(NCS)$_{2}$. The SdH oscillations can be observed down to about 5 T at 0.5…
The energy gap of optimally doped Bi2(Sr,R)2CuOy (R=La and Eu) was probed by angle resolved photoemission spectroscopy (ARPES) using a vacuum ultraviolet laser (photon energy 6.994 eV) or He I resonance line (21.218 eV) as photon source.…
All-inorganic lead halide perovskite nanocrystals (NCs) show potential in optoelectronic devices, though their stability and efficiency have yet to improve. In this work, we explore the effect of bivalent metal site doping on the…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
The superconducting (SC) state of iron-based compounds in both tetragonal and orthorhombic phases is studied on the basis of an effective Hamiltonian composed of the kinetic energy including the five Fe 3d-orbitals, the orthorhombic…
We have investigated experimentally how properties of NdFeAsO0.8F0.2 superconductor affected due to the substitution of the Ca2+/Nd3+ doping. Based on the XRD data refinement, various structural parameters such as lattice parameters, bond…
We report on the ab-plane reflectance of the high temperature superconductor Bi2Sr2CaCu2O8+d (Bi-2212). Samples spanning the doping range from under doped with Tc = 67 K(UD), to optimally doped with Tc = 96 K (OPT), to over doped with Tc =…
We measured the in-plane optical conductivity of a nearly optimally doped (Ba,K)Fe2As2 single crystal with Tc = 39.1 K. Upon entering the superconducting state the optical conductivity below ~20 meV vanishes, strongly suggesting a fully…
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…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
La1-xCaxMnO3+delta and La1-xNaxMnO3+delta samples with well defined cation molecularity and oxygen contents are analyzed with XRPD, electrical conductivity, electron paramagnetic resonance and static magnetization measurements. Point…
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…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
Hyperdoping consists of the intentional introduction of deep-level dopants into a semiconductor in excess of equilibrium concentrations. This causes a broadening of dopant energy levels into an intermediate band between the valence and…
Signatures of superconductivity at elevated temperatures above $T_c$ in high temperature superconductors have been observed near 1/8 hole doping for photoexcitation with infrared or optical light polarized either in the CuO$_2$-plane or…
Lanthanide-doped fluorides are promising materials for advanced photonic and quantum applications due to their wide bandgap, low phonon energy, and chemical stability. In this work, we present a systematic comparative study of ytterbium…
Hyperdoping, overcoming the solubility limit of dopants in a crystalline semiconductor, is a fertile method for the enhancement of the electrical, structural and optical devices' performances and for the exploration of exotic phases such as…