Related papers: Dislocation-point defect interaction on plasticity…
The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile…
This work reports on temperature-induced out-diffusion and concentration decay of the prominent intrinsic point defect VNi (nickel vacancy) in the wide-gap p-type semiconductor nickel oxide (NiO). VNi can easily be introduced into NiO thin…
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…
The stoichiometric antiferromagnetic insulator EuTiO$_3$ is proximate to a ferroelectric phase. Whereas cation substitution has been used as a tuning parameter to introduce charge carriers and manipulate the magnetism, the effects of…
Grain boundary complexions have been observed to affect the mechanical behavior of nanocrystalline metals, improving both strength and ductility. While an explanation for the improved ductility exists, the observed effect on strength…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
The properties of quantum materials are commonly tuned using experimental variables such as pressure, magnetic field and doping. Here we explore a different approach: irreversible, plastic deformation of single crystals. We show for the…
Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…
We present a systematic study on the stability and the structural and electronic properties of mixed molybdenum-niobium disulphides. Using density functional theory we investigate bilateral doping with up to 25 % of MoS2 (NbS2) by Nb (Mo)…
Scalable quantum computing currently requires a large array of qubit integration, but present two-dimensional interconnects face challenges such as wiring congestion, electromagnetic interference, and limited cryogenic space. To overcome…
Fundamental understanding and control of the electronic structure evolution in rare-earth nickelates is a fascinating and meaningful issue, as well as being helpful to understand the mechanism of recently discovered superconductivity. Here…
Dislocations in ductile ceramics offer the potential for robust mechanical performance while unlocking versatile functional properties. Previous studies have been limited by small volumes with dislocations and/or low dislocation densities…
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…
To understand the superconductivity recently discovered in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, we carried out LDA+DMFT (local density approximation plus dynamical mean-field theory) and magnetic force response calculations. The on-site correlation…
Anisotropic magnetoresistance and negative magnetoresistance for in-plane fields are compared for the LaAlO3 /SrTiO3 interface and the symmetric Nb-doped SrTiO3 heterostructure. Both effects are exceptionally strong in LaAlO3 /SrTiO3 . We…
As one of the most abundant interstitial elements, nitrogen (N) is effective in improving yield strength of metallic materials, due to interstitial solid solution strengthening. Doping N can substantially enhance the yield strength but…
This study investigates the influence of crystallographic orientation on fracture behavior and the resulting mechanical anisotropy in a Fe55Ni19Cr26 alloy crystal containing radiation-induced defects, using molecular dynamics (MD)…
Rare-earth nickelates are strongly correlated oxides displaying a metal-to-insulator transition at a temperature tunable by the rare-earth ionic radius. In PrNiO$_3$ and NdNiO$_3$, the transition is very sharp and shows an hysteretic…
Transition metal oxides, which have a perovskite structure, have received much attention in recent decades. This is because of the very suitable properties that can be used in various industries. One of the fields where the properties of…
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach. The formation of "nanowires" by a few atoms of In in the…