Related papers: Magnetic Silicon Fullerene
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
In solid-state compounds, the valence of europium can sometimes be mixed -- which is especially favored in structures with several positions for the europium atoms. In this work, we study the Eu-based intermetallic noncentrosymmetric system…
We have studied crystal structure, magnetism and electric transport properties of a europium fulleride Eu6C60 and its Sr-substituted compounds, Eu6-xSrxC60. They have a bcc structure, which is an isostructure of other M6C60 (M represents an…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…
On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous…
Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with…
Europium nitride is semiconducting and contains non-magnetic \3+, but sub-stoichiometric EuN has Eu in a mix of 2+ and 3+ charge states. We show that at \2+ ~concentrations near 15-20% EuN is ferromagnetic with a Curie temperature as high…
The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are…
We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like…
A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…
We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic Eu superhydrides stabilized by anharmonic effects: cubic…
The investigation of crystallographic, electronic, and magnetic characteristics, especially the mixed valences of Eu$^{2+}$ and Eu$^{3+}$ under pressure of a novel europium-based bismuth selenide compound, Eu$_4$Bi$_6$Se$_{13}$, presented.…
Skyrmions, topologically protected vortex-like nanometric spin textures in magnets, have been attracting increasing attention for emergent electromagnetic responses and possible technological applications for spintronics. In particular,…
This article presents a brief review of the nanoscale free-electron model, which provides a continuum description of metal nanostructures. It is argued that surface and quantum-size effects are the two dominant factors in the energetics of…
Magnetic topological materials are a class of compounds which can host massless electrons controlled by the magnetic order. One such compound is EuZn$_2$Sb$_2$, which has recently garnered interest due to its strong interplay between the Eu…
Silicon has dominated the microelectronics industry for the last 50 years. With its zero nuclear spin isotope (28Si) and low spin orbit coupling, it is believed that silicon can become an excellent host material for an entirely new…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…