Related papers: Mixed valency and site-preference chemistry for Ce…
Cerium-based ternary compounds CeNi$_2$Cd$_{20}$ and CePd$_2$Cd$_{20}$ do not exhibit long-range order down to millikelvin temperature range. Given the large separation between cerium ions which significantly reduces the superexchange…
Spatial inversion symmetry in crystal structures is closely related to the superconducting (SC) and magnetic properties of materials. Recently, several theoretical proposals that predict various interesting phenomena caused by the breaking…
We present a detailed investigation of the hole (3\% Re) doping effect on the polycrystalline CeRu$_{2}$Al$_{10}$ sample by magnetization, heat capacity, resistivity, muon spin rotation ($\mu$SR), and neutron scattering (both elastic and…
Despite their considerable practical and biological applications, the link between molecular properties, assembly conditions and self-organized structure in confined polymer solutions remains elusive. Here, we explore the lyotropic nematic…
We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…
First principles calculations are used to study the preferential occupation of ternary alloying additions into the binary Ti-Al phases, namely $\gamma$-TiAl, $\alpha_2$-Ti$_3$Al, $\beta_{\mathrm{o}}$-TiAl, and B19-TiAl. While the early…
The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
It was shown that the divalent rare earth ions (La, Ce, Gd, Tb, Lu, and Y) in cubic sites in alkaline earth fluorides are unstable with respect to electron autodetachment since its d1(eg) ground state is located in the conduction band which…
While isovalent doping of GaAs (e.g. by In) leads to a repulsion between the solute atoms, two Cr, Mn, or Fe atoms in GaAs are found to have lower energy than the well-separated pair, and hence attract each other. The strong bonding…
Among the Cerium compounds, the heavier monochalcogenides CeY (Y=S,Se,Te) of cerium provide a class of compounds which together with the heavier monopnictides CeX (X=N,P,As,Sb,Bi) exhibit extremely interesting physical properties. The…
In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
Lead-free materials based on the $\text{(Ba,Ca)(Zr,Ti)O}_{3}$ (BCZT) system exhibit excellent electromechanical properties that can be strongly modified by small amounts of dopants. Here, we use a high throughput strategy to unravel the…
The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…
Oxygen defective cerium oxides exhibits a non classical giant electromechanical response that is superior to lead based electrostrictors. In this work, we report the key role of acceptor dopants, with different size and valence Mg2+, Sc3+,…
Most previous investigations have shown that the surface of a ferromagnetic material may have antiferromagnetic tendencies. However, experimentally the opposite effect has been recently observed: ferromagnetism appears in some nano-sized…
Magnetocrystalline anisotropy (MCA) in doped Ce$_{2}$Co$_{17}$ and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co…
Motivated by experimental evidence for a mixed-valence state to occur in the neutralization of strontium ions on gold surfaces we analyze this type of charge-transferring atom-surface collision from a many-body theoretical point of view…
We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions of Ge:SiO_2 naturally set up oxygen deficiency, with vacancy…