Related papers: Electron Spectroscopy and Density-Functional Study…
The chiral $Fe_3O(NC_5H_5)_3(O_2CC_6H_5)_6$ molecular cation, with C$_3$ symmetry, is composed of three six-fold coordinated spin-carrying Fe$^{3+}$ cations that form a perfect equilateral triangle. Experimental reports demonstrating the…
The Fe electronic structure and magnetism in (i) monoclinic Ca$_2$FeReO$_6$ with a metal-insulator transition at $T_{MI} \sim 140$ K and (ii) quasi-cubic half-metallic Ba$_2$FeReO$_6$ ceramic double perovskites are probed by soft x-ray…
We have studied the electronic structure of ferrimagnetic Mn2VAl single crystal by means of soft X-ray absorption spectroscopy (XAS), X-ray absorption magnetic circular dichroism (XMCD) and resonant soft X-ray inelastic scattering (RIXS).…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory…
We examine pairing and molecule formation in strongly-interacting Fermi gases, and we discuss how radio-frequency (RF) spectroscopy can reveal these features. For the balanced case, the emergence of stable molecules in the BEC regime…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We present detailed calculations of low-energy spin dynamics in the ``ferric wheel'' systems Na:Fe_6 and Cs:Fe_8 in a magnetic field. We compute by exact diagonalisation the low-energy spectra and matrix elements for total-spin and…
The oxidation and spin state of a metal-organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe-porphyrin molecule in the force…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
We study theoretically the thermodynamic properties and spin dynamics of a class of magnetic rings closely related to ferric wheels, antiferromagnetic ring systems, in which one of the Fe (III) ions has been replaced by a dopant ion to…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
A detailed theoretical study on the electronic structure and magnetic properties of half-metallic ferromagnet CrO$_2$ was carried out by means of relativistic full-potential linear muffin-tin orbital method within the generalized gradient…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
Inspired by cotunneling spectroscopy of spin-states in a single OPE5-based molecule, we investigate the prospects for electric control of magnetism in purely organic molecules contacted in a three-terminal geometry. Using the gate…
We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…
We report on a study of the electronic and magnetic properties of the triangular antiferromagnetic $\{Cu_3\}$ single-molecule magnet, based on spin density functional theory. Our calculations show that the low-energy magnetic properties are…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…