Related papers: Hyperfine structure of Sc@C82 from ESR and DFT

We review the theoretical description of spin-orbit scattering and electron spin resonance in carbon nanotubes. Particular emphasis is laid on the effects of electron-electron interactions. The spin-orbit coupling is derived, and the…

The magnetic ground state of nanosized systems such as Fe double chains, recently shown to form in the early stages of Fe deposition on Ir(100), is generally nontrivial. Using ab initio density functional theory we find that the straight…

Transport measurements on the two dimensional electron system in Al2O3 SrTiO3 heterostructures indicate significant noncrystalline anisotropic behavior below T = 30 K. Lattice dislocations in SrTiO3 and interfacial steps are suggested to be…

A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bisanthrene isomer of the C28H14 molecule to be the smallest…

The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…

Controlling charge-spin current conversion by electric fields is crucial in spintronic devices, which can be realized in diatom ferroelectric semiconductor GeTe where it is established that ferroelectricity can change the spin texture. We…

We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…

The Fe(1+x)Sb compound has been synthesized close to stoichiometry with x = 0.023(8). The compound was investigated by 57Fe M\"ossbauer spectroscopy in the temperature range 4.2 - 300 K. The antiferromagnetic ordering temperature was found…

This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…

Sb thin films have attracted wide interests due to their tunable band structure, topological phases, and remarkable electronic properties. We successfully grow epitaxial Sb thin films on a closely lattice-matched GaSb(001) surface by…

We determine experimentally the spin structure of half-metallic Co2FeAl0.4Si0.6 Heusler alloy elements using magnetic microscopy. Following magnetic saturation, the dominant magnetic states consist of quasi-uniform configurations, where a…

The interface between organic semiconductor [OSC]/ferromagnetic [FM] material can exhibit ferromagnetism due to their orbital hybridization. Charge/spin transfer may occur from FM to OSC layer leading to the formation of `spinterface' i.e.…

High-frequency ($f$ = 190 GHz) electron paramagnetic resonance (EPR) at magnetic fields up to 12 T as well as Q-band ($f$ = 34.1 GHz) EPR were performed on single crystals of the molecular wheel CsFe$_8$. In this molecule, eight Fe(III)…

We present a theoretical investigation of the electronic and magnetic structure of spinel CdCr_2Te_4 using density functional theory, its extensions via onsite Hubbard U interactions, and a screened-hybrid-functional exchange potential. We…

The lack of the theory of the crystalline electric field (CEF) in rare-earth based quasicrystal (QC) and approximant crystal (AC) has prevented us from understanding the electronic states. Recent success of the formulation of the CEF theory…

The inverse spinels CoFe2O4 and NiFe2O4, which have been of particular interest over the past few years as building blocks of artificial multiferroic heterostructures and as possible spin-filter materials, are investigated by means of…

Spin gapless semiconductors (SGSs), novel quantum materials, are notable for their tunable spin-transport properties. Considering that the SGS materials might have an invariably deformed lattice upon integration into devices, and given that…

The anisotropy of the Fe-based superconductors is much smaller than that of the cuprates and the theoretical calculations. A credible understanding for this experimental fact is still lacking up to now. Here we experimentally study the…

Inside the metals, semiconductors, and magnets of our everyday experience, electrons are uniformly distributed throughout the material. By contrast, electrons often form clumpy patterns inside of strongly correlated electronic systems…

We report on inelastic neutron scattering (INS) measurements on the molecular spin ring CsFe$_8$, in which eight spin-5/2 Fe(III) ions are coupled by nearest-neighbor antiferromagnetic Heisenberg interaction. We have recorded INS data on a…