Related papers: Native point defects in CaS: A focus on doping lim…
Through partial substitution of Sm by U in SmFeAsO, a different member of the family of iron-based superconductors was successfully synthesized. X-ray diffraction measurements show that the lattice constants along the a and c axes are both…
This work examines the carbon defects associated with recently reported and novel peaks of infrared (IR) absorption and Raman scattering appearing in GaN crystals at carbon ($^{12}C$) doping in the range of concentrations from $3.2*10^{17}$…
A systematic investigation has been performed by synthesis and comprehensive characterization of a series of SmFe1-xCuxAsO0.8F0.2 bulks (x = 0 to 0.2). These samples are well characterized by structural, Raman spectroscopy, microstructural,…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
Very high energy resolution photoemission experiments on high quality samples of optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ show new features in the low-energy electronic excitations. A marked change in the binding energy and…
TiO$_2$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV. Several non-metals have been doped experimentally for…
Co-doping of Ce-doped LaBr$_3$ with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism that rationalizes of this enhancement that on the basis of…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
Motivated by a recent theoretical suggestion that doping electrons into various CaAl$_2$Si$_2$-type Zintl phase compounds may give rise to high thermoelectric performance, we explore the possibility of n-type (electron carrier) doping of…
In the framework of the planar t-J model for cuprates we analyze the development of a pseudo gap in the density of states, which at low doping starts to emerge for temperatures T<J and persists up to the optimum doping. The analysis is…
In this work we aim at understanding the effect of n-type and p-type substitutional doping in the case of matrix-embedded and freestanding Si nanocrystals. By means of ab-initio calculations we identify the preferential positioning of the…
We investigate two-body non-leptonic $D\to SS$ weak decays, where $S$ denotes a light scalar meson such as $a_0/a_0(980)$, $f_0/f_0(980)$, or $\sigma_0/f_0(500)$. Short-distance topologies from $W$-boson emission and annihilation (exchange)…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
The transition metal dichalcogenide 1T-TiSe2 is a quasi two-dimensional layered material with a charge density wave (CDW) transition temperature of TCDW 200 K. Self-doping effects for crystals grown at different temperatures introduce…
Using finite-temperature determinantal quantum Monte Carlo calculations, we re-examine the pairing susceptibilities in the Hubbard model on the honeycomb lattice, focusing on doping levels onto and away from the van Hove singularity (VHS)…
The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 181903 (2011)], suggesting a possible application as a solar…
We study the one-band Hubbard model on the trellis lattice, a two-dimensional frustrated lattice of coupled two-leg ladders, with hopping amplitude $t$ within ladders and $t'$ between ladders. For large $U/t$ this is a model for the cuprate…
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…
We have synthesized the polycrystalline samples of Eu1-xKxFe2As2 (x = 0-1) and carried out systematic characterization using x-ray diffraction, ac & dc magnetic susceptibility, and electrical resistivity measurements. We have seen a clear…