Related papers: Hyperfine structure of Sc@C82 from ESR and DFT
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
The independent predictions of edge ferromagnetism and the Quantum Spin Hall phase in graphene have inspired the quest of other two dimensional honeycomb systems, such as silicene, germanene, stanene, iridiates, and organometallic lattices,…
The magnetic field B_c, in which the electrons become fully spin-polarized, is found to be proportional to the deviation of the electron density from the zero-field metal-insulator transition in a two-dimensional electron system in silicon.…
We show that the conductivity tensor of a disordered two-dimensional electron gas becomes anisotropic in the presence of both Rashba and Dresselhaus spin-orbit interactions (SOI). This anisotropy is a mesoscopic effect and vanishes with…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
We consider chiral electrons moving along the 1D helical edge of a 2D topological insulator and interacting with a disordered chain of Kondo impurities. Assuming the electron-spin couplings of random anisotropies, we map this system to the…
Broken symmetries in graphene affect the massless nature of its charge carriers. We present an analysis of scattering by defects in graphene in the presence of spin-orbit interactions (SOIs). A characteristic constant ratio ($\simeq 2$) of…
We use a trial wave function to study the spin-1/2 Kondo effect of a helical metal on the surface of a three-dimensional topological insulator. While the impurity spin is quenched by conduction electrons, the spin-spin correlation of the…
We analytically calculate the nuclear-spin interactions of a single electron confined to a carbon nanotube or graphene quantum dot. While the conduction-band states in graphene are p-type, the accordant states in a carbon nanotube are…
Inducing sizable spin--orbit interactions in graphene by proximity effect is establishing as a successful route to harnessing two-dimensional Dirac fermions for spintronics. Semiconducting transition metal dichalcogenides (TMDs) are an…
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and…
We report normal and superconducting properties of the Rashba-type noncentrosymmetric com- pound CaIrSi3, using single crystalline samples with nearly 100% superconducting volume fraction. The electronic density of states revealed by the…
Antiferromagnetic hexagonal MnTe is a promising material for spintronic devices relying on the control of antiferromagnetic domain orientations. Here we report on neutron diffraction, magnetotransport, and magnetometry experiments on…
Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…
In the presence of spin-orbit scattering, the splitting of an energy level in a generic small metal grain due to the Zeeman coupling to a magnetic field B depends on the direction of B, as a result of mesoscopic fluctuations. The anisotropy…
The anisotropy of the electronic structure of ternary nanolaminate V2GeC is investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependent emission spectra of V L2,3, C K, Ge M1 and Ge M2,3 in V2GeC are…
We report comprehensive (magneto)transport studies of the two-phase state in (TMTSF)2ClO4, where superconducting (SC) phase coexists with spin-density wave insulator (SDW). By tuning the degree of ClO4 anion ordering in controlled manner we…
A theoretical description of ESR in 1D interacting metals is given, with primary emphasis on carbon nanotubes. The spin-orbit coupling is derived, and the resulting ESR spectrum is analyzed by field theory and exact diagonalization. Drastic…
We address the problem of electronic and nuclear spin resonance of an individual atom on a surface driven by a scanning tunnelling microscope. Several mechanisms have been proposed so far, some of them based on the modulation of exchange…