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Evidence of nematic effects in the mixed superconducting phase of slightly underdoped $\text{Ba}(\text{Fe}_{1-x}\text{Co}_x)_2\text{As}_2$ is reported. We have found strong in-plane resistivity anisotropy for crystals in different strain…
Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find…
We report on structural, magnetic and electronic properties of Co-implanted TiO2 rutile single crystals for different implantation doses. Strong ferromagnetism at room temperature and above is observed in TiO2 rutile plates after cobalt ion…
Low-dose nitrogen implantation induces in TiO2 nanotubes a co-catalytic activity for photocatalytic H2-evolution. The use of an ion implantation process leads to a N-implanted zone only at the top part of the tubes. The coupling of this top…
We consider the dynamics of a periodic chain of N coupled overdamped particles under the influence of noise, in the limit of large N. Each particle is subjected to a bistable local potential, to a linear coupling with its nearest…
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…
The knowledge of how oxygen atoms are distributed at a magnetic-metal / oxide, or magnetic-metal / non-magnetic-metal interface, can be an useful tool to optimize device production. Multilayered Ni81Fe19 / Ta samples consisting of 15…
We investigate magnetic coupling between a monolayer of prototype single-molecule magnets Mn12 and a ferromagnetic Ni(111) substrate through S, using density-functional theory (DFT) and a DFT+U method. Our DFT and DFT+U calculations show…
We report on the metalorganic chemical vapor deposition (MOCVD) of GaN:Fe and (Ga,Fe)N layers on c-sapphire substrates and their thorough characterization via high-resolution x-ray diffraction (HRXRD), transmission electron microscopy…
Magnetization, susceptibility, specific heat, resistivity, neutron and x-ray diffraction have been used to characterize the properties of single crystalline CaFe2-xNixAs2 as a function of Ni doping for x varying from 0 to 0.1. The combined…
Motivated by the recent experimental observation of long range ferromagnetic order at a relatively high temperature of 200K in the Fe-doped ZnGa$_2$O$_4$ semiconducting spinel, we propose a possible mechanism for the observed ferromagnetism…
We investigate the effects of Fe and Co substitutions on the phase stability of the martensitic phase, mechanical, electronic and magnetic properties of magnetic shape memory system Mn$_{2}$NiGa by first-principles Density functional…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…
In this work we report a study of the magnetic behavior of ferrimagnetic oxide CoFe2O4 and ferrimagnetic oxide/ferromagnetic metal CoFe2O4/CoFe2 nanocomposites. The latter compound is a good system to study hard ferrimagnet/soft ferromagnet…
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional Haber-Bosch process. Recently, the…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
Nitrogen embedded ZnO:N films prepared by pulsed laser deposition exhibit significant ferromagnetism. The nitrogen ions contained in ZnO confirmed by Secondary Ion Microscopic Spectrum and Raman experiments and the embedded nitrogen ions…
The electronic structure and magnetism of LiFeO$_{2}$Fe$_{2}$Se$_{2}$ are investigated using the first-principle calculations. The ground state is N$\acute{e}$el antiferromagnetic (AFM) Mott insulating state for Fe1 with localized magnetism…
In a nanocomposite of reduced graphene oxide (RGO) and BiFeO$_3$ (BFO), the remanent ferroelectric polarization is found to follow nonmonotonic magnetic field dependence at room temperature as the applied magnetic field is swept across 0-20…