Related papers: Hyperfine structure of Sc@C82 from ESR and DFT
Conductive organic polymers can be formulated with polymers that incorporate fine dispersed metallic particles. In this work, we present a general model for ferrogels which are chemically cross-linked polymer networks swollen with a…
Hybrid density functional calculations are performed for a variety of systems containing d9 ions (Cu2+, Ag2+), and exhibiting quasi-one-dimensional magnetic properties. In particular we study fluorides containing these ions in a rarely…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
Scanning tunneling images of carbon nanotubes frequently show electron distributions which break the local sixfold symmetry of the graphene sheet. We present a theory of these images which relates these anisotropies to the off diagonal…
We show that spin-orbit coupling at the interface between a superconducting film of the finite lateral size and the underlying ferromagnetic insulator with in-plane exchange field gives rise to a series of non-reciprocal effects provided…
We report the determination of the Dzyaloshinsky-Moriya interaction, the dominant magnetic anisotropy term in the \kagome spin-1/2 compound {\herbert}. Based on the analysis of the high-temperature electron spin resonance (ESR) spectra, we…
In the recent work by Song et al. [Science 332, 1410 (2011)], the scanning tunneling spectroscopy experiment in the stoichiometric FeSe reveals evidence for nodal superconductivity and strong anisotropy. The nodal structure can be explained…
The phase diagrams of EuFe$_{2-x}$Co$_x$As$_2$ $(0 \leq x \leq 0.4)$ and EuFe$_2$As$_{2-y}$P$_y$ $(0 \leq y \leq 0.43)$ are investigated by Eu$^{2+}$ electron spin resonance (ESR) in single crystals. From the temperature dependence of the…
We review recent theoretical developments about the role of spins, electron-electron interactions, and spin-orbit coupling in metal nanoparticles and semiconductor quantum dots. For a closed system, in the absence of spin-orbit coupling or…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…
Using density functional theory plus Hubbard-U (DFT+U) approach, we find that quasi one-dementation(1D) 3d transition metal(TM) zigzag nanowire can be constructed by TM adsorbed on the surface of graphyne sheet. The results show that the TM…
We show that an individual adatom on a magnetic surface can exhibit a noncollinear spin density. Using density functional theory we study Co and Ir adatoms on a Mn monolayer on the W(110) surface which possesses a noncollinear canted spin…
We study the effects of spatially localized breakdown of time reversal symmetry on the surface of a topological insulator (TI) due to proximity to a helical spin density wave (HSDW). The HSDW acts like an externally applied one-dimensional…
The electric conductivity of Dirac electrons in the organic conductor $\alpha$-STF$_2$I$_3$ (STF = bis(ethylenedithio)diselenadithiafulvalene), which has an isostructure of ET(=bis(ethylenedithio)tetrathiafulvalene), has been theoretically…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
We use inelastic neutron scattering to study the effect of a magnetic field on the neutron spin resonance (Er = 3.6 meV) of superconducting FeSe (Tc = 9 K). While a field aligned along the in-plane direction broadens and suppresses the…
We use density functional theory to investigate effects of spin-orbit coupling and single-stripe-type antiferromagnetic (sAFM) ordering on the crystal structure and electronic properties of SmFeAsO. The results indicate that AFM ordering…
Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl$_2$ and OsOCl$_2$ with $d^4$ electronic configurations. Different from a previous study…
Using Density functional theory and non-equilibrium Green's function formalism, spin dependent electron transport in Fe/Mo$_x$Cr$_{1-x}$S$_2$/Fe magnetic tunnel junction is studied. Spin transport for different thicknesses (1, 3, 5, and 7…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…