Related papers: Magnetic Silicon Fullerene
Any single molecular magnets (SMM) perspective for application is as good as its magnetization stability in ambient conditions. Endohedral metallofullerenes (EMFs) provide a solid basis for promising SMMs. In this study, we investigated the…
Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Since the discovery of the fullerene C60, many very interesting structures have been proposed, such as Ti8C12, Au20, Au32, Au42, TM@Sin, Eu@Si20, B80, and B_{40}^{-/0}. Here, an exceptionally stable hollow cage containing 20 scandiums and…
Nanostructures based on platinum, such as small clusters or STM-tips, often exhibit an atomistic structure that relies upon one or very few strongly under-coordinated platinum atoms. Here, we analyze a paradigmatic example, an apex atom on…
In divalent Eu systems, the 4f local moment has a pure spin state J=S=7/2. Although the absence of orbital moment precludes crystal electric field effects, we report a sizeable magnetic anisotropy in single crystals of EuRh2Si2. We observed…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
We investigate the equilibrium geometry and electronic structure of Mo$_{12}$S$_{9}$I$_{9}$ nanowires using ab initio Density Functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo…
The magnetic structure of superconducting Eu(Fe0.82Co0.18)2As2 is unambiguously determined by single-crystal neutron diffraction. A long-range ferromagnetic order of the Eu2+ moments along the c-direction is revealed below the magnetic…
We have calculated electron spin interactions in chains of Sc@C82 endohedral fullerenes in isolation and inserted into a semiconducting or metallic single-walled carbon nanotube to form a peapod. Using hybrid density functional theory…
The emergence of colossal magnetoresistance in a new generation of Eu$^{2+}$-based antiferromagnets is intriguing given stark contrasts to the archetypal perovskite manganites and doped Eu-chalcogenides. In this study the thermal…
We propose a general design of a metallic double-nanowire structure which may support an equilibrium dissipationless electric current in the presence of magnetic field. The structure consists of a compact wire element of a specific shape,…
Using focused-electron-beam-induced deposition, Cobalt magnetic nanospheres with diameter ranging between 100 nm and 300 nm are grown at the tip of ultra-soft cantilevers. By monitoring the mechanical resonance frequency of the cantilever…
The stability of metallic clusters of sodium (Na) in the octahedral cages of Na-doped fullerites Na6C60 and Na11C60 is discussed within a Thomas-Fermi model. It is shown that the tetrahedral Na4-cluster in Na6C60 has an electric charge of…
The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…
In mixed-valence or heavy-fermion systems, the hybridization between local $f$ orbitals and conduction band states can cause the suppression of long-range magnetic order, which competes with strong spin fluctuations. Ce- and Yb-based…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…
Carrying a large, pure spin magnetic moment of 7 $\mu$bohr/atom in the half-filled 4f shell, divalent europium is an outstanding element for assembling novel magnetic devices in which a two-dimensional electron gas (2DEG) is polarized due…
Topological semimetals in ferromagnetic materials have attracted enormous attention due to the potential applications in spintronics. Using the first-principles density functional theory together with an effective lattice model, here we…
The crystal and magnetic structure of the magnetocaloric compound FeMnP0.5Si0.5 have been studied by means of neutron and X-ray powder diffraction. Single phase samples of nominal composition FeMnP0.5Si0.5 have been prepared by the drop…