Related papers: Uncovering Electronic Exchange Behavior: Exploring…
Complementary nature of coercivity enhancement and exchange bias is generalized from the layered systems to ferro-antiferromagnet (F-AF) exchange coupled systems with arbitrary configurations and is proved based on the coherent rotation of…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
The modulation and engineering of the free-electron wave function bring new ingredients to the electron-matter interaction. We study the dynamics of a free-electron passing by a two-level system fully quantum mechanically and emphasize the…
We present a first-principles investigation of NdFe$_{12}$ and NdFe$_{12}$X (X = B, C, N, O, F) crystals with the ThMn$_{12}$ structure. Intersite magnetic couplings in these compounds, so-called exchange couplings, are estimated by…
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…
Because of large spatial separation of the Mn atoms in Heusler alloys the Mn 3d states belonging to different atoms do not overlap considerably. Therefore an indirect exchange interaction between Mn atoms should play a crucial role in the…
Coupled systems in mesoscopic regime are of interest as charge fluctuation between the sub-systems will depend on electron-electron interactions and will play a dominant role in determining their thermodynamic properties. We study some…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
Coupling between spatially separated magnets can be mediated by excitations such as photons and phonons, which can be characterized as coherent coupling and dissipative coupling with real and imaginary coupling rate. We theoretically…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…
In nanocomposite magnetic materials the exchange coupling between phases plays a central role in the determination of the extrinsic magnetic properties of the material: coercive field, remanence magnetization. Exchange coupling is therefore…
We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition…
The exchange interaction is investigated theoretically for electrons confined to a 2-D sample placed in a linearly varying magnetic field perpendicular to the plane. Unusual and interesting behavior is predicted: starting from zero, as one…
We investigate the interlayer exchange coupling in Fe/MgO/Fe and Fe/MgO/Co systems with magnetic Fe nanoclusters embedded in the MgO spacer. Samples are grown by molecular beam epitaxy (MBE) and utilize wedged MgO films to independently…
Exchange interaction strongly influences the long-range behavior of localized electron orbitals and quantum tunneling amplitudes.In the Hartree-Fock approximation the exchange produces a power-law decay instead of the usual exponential…