Related papers: Ion-Beam Modification of Metastable Gallium Oxide …
Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the first time and compared with well known antiferromagnetic…
In this paper we present a detailed analysis of the structural, electronic, and optical properties of an $m$-plane (In,Ga)N/GaN quantum well structure grown by metal organic vapor phase epitaxy. The sample has been structurally…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
The effects of Ga+ ion irradiation and high temperature annealing on behavior of nanocrystalline graphene directly grown on quartz and sapphire are presented. It is shown that nanocrystalline graphene stands fairly high doses of ion…
A new methodology for fundamental studies of radiation effects in solids is herein introduced by using a plasma Focused Ion Beam (PFIB). The classical example of ion-induced amorphization of single-crystalline pure Si is used as a…
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable…
Fe$_{3}$Ga$_{4}$ displays a complex magnetic phase diagram that is sensitive and tunable with both electronic and crystallographic structure changes. In order to explore this tunability, vanadium-doped (Fe$_{1-x}$V$_{x}$)$_{3}$Ga$_{4}$ has…
Tungsten, a plasma-facing material for future fusion reactors, may be exposed to air during abnormal operation or accidents. Only limited information is available on the evolution of related oxide phases. This work addresses the effect of…
Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological…
We report the interplay between In incorporation and strain relaxation kinetics in high-In-content InxGa1-xN (x = 0.3) layers grown by plasma-assisted molecular-beam epitaxy. For In mole fractions x = 0.13-0.48, best structural and…
Oxidation of two-dimensional (2D) layered materials has proven advantageous in creating oxide/2D material heterostructures, opening the door for a new paradigm of low-power electronic devices. Gallium (II) sulfide ($\beta$-GaS), a hexagonal…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
A range of high quality Ga1-xMnxN layers have been grown by molecular beam epitaxy with manganese concentration 0.2 < x < 10%, having the x value tuned by changing the growth temperature (Tg) between 700 and 590 {\deg}C, respectively. We…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
Among the large number of promising two-dimensional (2D) atomic layer crystals, true metallic layers are rare. Through combined theoretical and experimental approaches, we report on the stability and successful exfoliation of atomically…
This document reports the x-ray powder diffraction main reflections (intensity threshold >= 100) for possible Fe-related phases forming during the metal-organic vapor phase epitaxy (MOVPE) growth of Fe in NH_3/H_2 mixture on…
La$_2$NiO$_{4+\delta}$ has attracted increasing interest in recent years, both as oxygen electrode in solid oxide fuel cells and electrolysers due to its high electrochemical activity at intermediate to high temperatures, and as key…
An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
We study from first principles the magnetic, electronic, orbital and structural properties of the LaMnO3 doped with gallium replacing the Mn-site. The gallium doping reduces the Jahn-Teller effect, and consequently the bandgap.…