Related papers: Hyperfine structure of Sc@C82 from ESR and DFT
Electronic structure and transport properties of the fullerene C$_{82}$ and the metallofullerene Gd@C$_{82}$ are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@C$_{82}$ is…
Historically, electron spin resonance (ESR) has provided excellent insight into the electronic, magnetic, and chemical structure of samples hosting spin centers. In particular, the hyperfine interaction between the electron and the nuclear…
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 models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while…
The structural, electronic, and magnetic properties of Gd@C_82 endohedral metallofullerene have been studied by employing on-site correlation corrected, scalar-relativistic and full-relativistic density functional theory within the local…
A series of endofullerenes Ag@C60 with different symmetry are calculated at ab initio level. The lowest energy structure is completely asymmetrical one (C1), in which the endo-atom has noticeably off-centre position. The symmetrical…
Hyperfine interactions between electron and nuclear spins have been widely used in material science, organic chemistry, and structural biology as a sensitive probe to the local chemical environment through spatial identification of nuclear…
Endohedral fullerenes encapsulating a spin-active atom or ion within a carbon cage offer a route to self-assembled arrays such as spin chains. In the case of metallofullerenes the charge transfer between the atom and the fullerene cage has…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
The heavy fermion metal \beta-YbAlB4 exhibits a bulk room temperature conduction electron ESR signal which evolves into an Ising-anisotropic f-electron signal exhibiting hyperfine features at low temperatures. We develop a theory for this…
We investigate the spatial distribution of spin orientation in magnetic nanoparticles consisting of hard and soft magnetic layers. The nanoparticles are synthesized in a core / shell spherical morphology where the magnetically hard, high…
Spin textures are ubiquitous in antiferromagnets, yet their consequences for altermagnets remain largely unexplored. We show that smooth spatial variations of the N\'eel order act on itinerant electrons as emergent gauge fields, producing…
The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr$_{2}$GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission…
The bilayer heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics.…
Organic spintronics has drawn the interest of the science community due to various applications in spin-valve devices. But to date, an efficient room-temperature Organic Spin Valve device has not been experimentally realized due to the…
Among hundreds of spinel oxides, LiTi2O4 (LTO) is the only one that exhibits superconductivity (Tc ~13 K). Although the general electron-phonon coupling is still the main mechanism for electron pairing in LTO, unconventional behaviors such…
Characterizing the anisotropic structure in noncollinear antiferromagnets is essential for antiferromagnetic spintronics. In this work, we provide a microscopic theory linking the anisotropy effects induced by the rigid-body rotation of…
We present an all-electron calculation of the hyperfine parameters for conduction electrons in Si, showing that: (i) all parameters scale linearly with the spin density at a $^{29}$Si site; (ii) the isotropic term is over 30 times larger…
An investigation of the structural, magnetic, thermodynamic, and charge transport properties of non-centrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…