相关论文: Surface-induced magnetism in C-doped SnO$_{2}$
\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $\alpha$-Li$ _{3}$N. Our calculations show that bulk Li$ _{3} $N is a non-magnetic…
We investigate the evolution of magnetic fields generated by the crystallization-driven dynamo in carbon-oxygen white dwarfs (WDs) with masses $\lesssim1.05\ M_{\odot}$. We use scalings for the dynamo to demonstrate that the initial…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
The potential applications of dilute magnetic oxides (DMOs) in magneto-optic and spintronic devices have attracted significant attention, although understanding their magnetic behavior is complex due to intricate interactions of intrinsic…
From density functional theory investigations helped with crystal chemistry rationale, single-atom C, embedded in layered hexagonal CCn with n = 6, 12, 18 networks, is stable in a magnetic state with M(C)= 2 Bohr Magneton (BM). The examined…
Nitrogen doped graphene and carbon nanotubes are popularly in focus as metal-free electro-catalysts for oxygen reduction reactions (ORR) central to fuel-cells. N doped CNTs have been also reported to chemisorb mutually, promising a route to…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
The origin of large perpendicular magneto-crystalline anisotropy (PMCA) in Fe/MgO (001) is revealed by comparing Fe layers with and without the MgO. Although Fe-O $p$-$d$ hybridization is weakly present, it cannot be the main origin of the…
We present a microscopic model for nanoparticles, of the maghemite ($\gamma $% -Fe$_{2}$O$_{3}$) type, and perform classical Monte Carlo simulations of their magnetic properties. On account of M\"{o}ssbauer spectroscopy and high-field…
The appearance of static magnetism, nanoscopically coexisting with superconductivity, is shown to be a general feature of optimally electron-doped LnFe(1-x)Ru(x)AsO(1-y)F(y) superconductor (Ln - lanthanide ion) upon isovalent substitution…
A comprehensive first-principles study of the energetics, electronic and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is…
The magnetic rare earth element gadolinium (Gd) was doped into thin films of amorphous carbon (hydrogenated \textit{a}-C:H, or hydrogen-free \textit{a}-C) using magnetron co-sputtering. The Gd acted as a magnetic as well as an electrical…
In the ferromagnetic metallic state of the colossal magnetoresistive (CMR) manganite La1.2Sr1.8Mn2O7, the spin density distribution is essentially in agreement with the standard picture in which the unpaired electrons occupy the three t2g…
Two-dimensional (2D) materials can host stable, long-range magnetic phases in the presence of underlying magnetic anisotropy. The ability to realize the full potential of 2D magnets necessitates systematic investigation of the role of…
Zero field cooled (ZFC)/Field Cooled (FC) magnetization curves of a bulk MnO single crystal show a peculiar peak at low temperatures (~40K) similar to the low temperature peak observed in MnO nanoparticles. In order to investigate the…
With a combined ab initio density functional and model Hamiltonian approach we establish that in the recently discovered multiferroic phase of the manganite Sr$_{1/2}$Ba$_{1/2}$MnO$_{3}$ the polar distortion of Mn and O ions is stabilized…
The coarsening of catalytically-active metal clusters is often accelerated by the presence of gases through the formation of mobile intermediates, though the exact mechanism through which this happens is often subject to debate. We use…
The electronic reconstruction at the interface between two insulating oxides can give rise to a highly-conductive interface. In analogy to this remarkable interface-induced conductivity we show how, additionally, magnetism can be induced at…
Magnetic properties of graphenic carbon nanostructures, relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni…
Band bending at semiconductor surfaces induced by chemical doping or electric fields can create metallic surfaces with properties not found in the bulk, such as high electron mobility, magnetism or superconductivity. Optical generation of…