Related papers: Accommodation of Tin in Tetragonal ZrO2
A high-throughput methodology is proposed, based on the combination of diffusion couples and advanced nanomechanical testing methods, to directly measure alloying effects on the critical resolved shear stress (CRSS) of individual…
We describe, within an ab-initio approach, the stabilization of the tetragonal phase vs. the monoclinic one in Yttrium-doped Zirconia. The process is believed to be influenced from different mechanisms. Indeed we show that there is a…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Zinc Oxide (ZnO) semiconductor is ideal candidates for ultra-violet (UV) photodetector due to its promising optoelectronic properties. Photodetectors based on ZnO nanostructures show very high photoconductivity under UV light, but they are…
Room-temperature ferromagnetism is observed in (110) oriented ZnO films containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides, respectively.…
Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…
Interfacial two-dimensional electron gas (2DEG), especially the SrTiO3-based ones at the unexpected interface of insulators, have emerged to be a promising candidate for efficient charge-spin current interconversion. In this article, to…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancyinduced pseudo-gap formation in antiferromagnetic…
A thermodynamic model based on the law of mass action is used to calculate concentrations of elementary point defects and to determine site preferences of solute atoms in ordered alloys. Combinations of lattice vacancies, antisite atoms and…
Zinc alloys are recognised for their excellent biocompatibility and favourable corrosion rates, making them suitable for bioabsorbable implants. However, their mechanical properties necessitate improvement to fulfil the rigorous…
A systematic study of spin-dependent recombination (SDR) under steady-state optical pumping conditions in dilute nitride semiconductors as a function of nitrogen content is reported. The alloy content is determined by a fit of the…
We have successfully grown centimeter-sized layered $R$SrNiO$_4$ single crystals under high oxygen pressures of 120 bar by the floating zone technique. This enabled us to perform neutron scattering experiments where we observe close to…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
Thorium-doped LiCaAlF$_6$ and LiSrAlF$_6$ (Th:LiCAF and Th:LiSAF) are promising crystals for a solid-state nuclear clock based on the 8 eV transition in $^{229}$Th; however, their complex crystal structures complicate understanding the…
ZnO is co-doped with Na+ and Si4+ in the ratio 2:1. The ratio was intentionally chosen so that net valence state of dopant theoretically matches that of host. This is to avoid dependence in the amount of oxygen vacancies/interstitials…
This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of…