Related papers: A DFT+U study of Rh, Nb codoped rutile TiO2
We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials that exhibit remarkable ferroelectric and photoelectric properties. Notwithstanding the considerable…
We report a systematic study of electron doping of Sr2RuO4 by non-isovalent substitution of La^(3+) for Sr^(2+). Using a combination of de Haas-van Alphen oscillations, specific heat, and resistivity measurements, we show that electron…
High resolution laser-based angle-resolved photoemission measurements have been carried out on Bi2Sr2CuO6+d superconductor covering a wide doping range from heavily underdoped to heavily overdoped samples. Two obvious energy scales are…
In this letter, we have investigated the third-order optical nonlinearities of high-quality Ni doped ZnO nanorods crystallized in wurtzite lattice, prepared by the wet chemical method. In our experiments, we found that the two photon…
The recombination of charges is an important process in organic photonic devices because the process influences the device characteristics such as the driving voltage, efficiency and lifetime. By combining the dipole trap theory with the…
Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site…
Using density-functional theory calculations within the generalized gradient corrected approximation, the models that nonmetallic impurities X substituted for O or Ti sites in anatase TiO2 were investigated. The conclusion of the valence…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
Core-level spectra of the Mn-doped Sr3Ru2O7 and Srn+1RunO3n+1 (n = 1, 2 and 3) crystals are investigated with X-ray photoelectron spectroscopy. Doping of Mn to Sr3Ru2O7 considerably affects the distribution of core-level spectral weight.…
Erbium-doped \ch{TiO2} materials are promising candidates for advancing quantum technologies, necessitating a thorough understanding of their electronic and crystal structures to tailor their properties and enhance coherence times. This…
Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable against agglomeration. In our previous work we have shown that…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
The optical properties of thermally annealed TiO2 samples depend on their preparation process, and the TiO2 thin films usually exist in the form of anatase or rutile or the mixture of the two phases. The electronic structures and optical…
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
A theoretical investigation of photoabsorption and photoionization of Fe^{14+} extending beyond an earlier frame transformation R-matrix implementation is performed using a fully-correlated, Breit-Pauli R-matrix formulation including both…
Substitutionally doped transition metal dichalcogenides (TMDs) are the next step towards realizing TMD-based field effect transistors, sensors, and quantum photonic devices. Here, we report on the influence of Re concentration on charge…