相关论文: C-2p spin-polarizations along with two mechanisms …
In the context of characterizing nitrogen poor carbo-nitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to 3 Bohr magnetons is demonstrated in…
The subcarbides B12C3 and B13C2 known for their abrasive properties, can be structurally considered as carbon inserted rhombohedral alpha-B12 and expressed as B12{C-C-C} and B12(C-B-C). Using density functional theory DFT computations, the…
From density functional DFT investigations helped with crystal chemistry rationale, diiron (pairs of Fe), mostly known in molecular diiron nona-carbonyl Fe2(CO)9 and diiron-mono-carbide Fe2C carbide, are embedded in hexagonal C6…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
The microscopic spin-spin correlations in the 2D layered spin-1 honeycomb lattice compound Na2Ni2TeO6 have been investigated by neutron diffraction and inelastic neutron scattering. The honeycomb lattice of spin-1 Ni2+ ions, within the…
We propose a mechanism for the recently reported destabilization by an in-plane magnetic field of the conducting phase of low density electrons in 2D. We apply our self-consistent approach based on the memory function formalism to the fully…
We investigate the structure, chemical bonding, electronic properties, and magnetic behavior of a three-dimensional graphitic network in aba and aaa stacking with intercalated transition metal atoms (Mn, Fe, Co, Ni, and Cu). Using density…
We present an ab-initio density function theory to investigate the electronic and magnetic structures of the bilayer graphene with intercalated atoms C, N, and O. The intercalated atom although initially positioned at the middle site of the…
It has been reported theoretically that the intercalation of nitrogen in the voids of the rather open cubic structure of bulk Cu3N build up a magnetic structure. In an extended effort to study this system, we have investigated spin…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
Spin-orbit coupling (SOC) can induce spin polarization in nonmagnetic 3D crystals when the inversion symmetry is broken, as manifested by the bulk Rashba (R-1) and Dresselhaus (D-1) effects. We determine that these spin polarization effects…
Negative Gaussian curvature provides an unusual route for designing electronic structure in extended sp2 carbon networks. Here I report ab initio density-functional calculations on the D-type carbon schwarzite C136, focusing on the response…
Neutron scattering studies on powder and single crystals have provided new evidences for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
Molecular spintronics hinges on the detailed understanding of electronic and magnetic properties of molecules interfaced with various materials. Here we demonstrate with ab-initio simulations that the prototypical Co-phthalocyanine (CoPc)…
We conduct a comprehensive study of three different magnetic semiconductors, CrI$_3$, CrBr$_3$, and CrCl$_3$, by incorporating both few- and bi-layer samples in van der Waals tunnel junctions. We find that the interlayer magnetic ordering,…
The magnetic properties of the cobaltite {\BCAO}, a good realization of the quasi two-dimensional frustrated honeycomb-lattice system with strong planar anisotropy, have been reinvestigated by means of spherical neutron polarimetry with…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…