Related papers: Second-order Perturbation Formula for Magnetocryst…
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…
One of recent surprising discoveries is the unusual anisotropic magnetoresistance (UAMR) that depends on two magnetization components perpendicular to the current differently, in contrast to the conventional anisotropic magnetoresistance…
The influence of spin-orbit coupling (SOC) on the physical properties of the 5d2 system Sr2MgOsO6 is probed via a combination of magnetometry, specific heat measurements, elastic and inelastic neutron scattering, and density functional…
Perpendicular magnetic anisotropy (PMA) and Dzyaloshinskii-Moriya interactions are key interactions in modern spintronics. These interactions are thought to be dominated by the oxidation of the Co|Al interface in the archetypal…
We use first principles calculations to investigate how deviations from perfect chemical order affect the magneto-crystalline anisotropy energy (MAE) in L$1_0$ FeNi. We first analyze the local chemical environment of the Fe atoms in various…
Using first-principles calculations, we elucidate microscopic mechanisms of perpendicular magnetic anisotropy (PMA)in Fe/MgO magnetic tunnel junctions through evaluation of orbital and layer resolved contributions into the total anisotropy…
In this chapter we review the quantitative and qualitative aspects of describing the properties of magnetic solids on the basis of electronic Hamiltonian. We show that a spin Hamiltonian approach becomes consistent with an electronic…
The electrical resistivity including the Kondo resistivity increase at low temperature is calculated for thin films of dilute magnetic alloys. Assuming that in the non-magnetic host the spin-orbit interaction is strong like in Au and Cu,…
The strong perpendicular magnetic anisotropy of $L{\rm1_0}$-ordered FePt has been the subject of extensive studies for a long time. However, it is not known which element, Fe or Pt, mainly contributes to the magnetic anisotropy energy…
Recently, we outlined a scheme to investigate the effects of compositional order on the magnetocrystalline anisotropy of alloys from a first-principles electronic structure point of view \{Phys. Rev. Lett. {\bf 83}, 5369 (1999)\} and showed…
Perpendicular magnetic anisotropy (PMA) plays a critical role in the development of spintronics, thereby demanding new strategies to control PMA. Here we demonstrate a conceptually new type of interface induced PMA that is controlled by…
The orbital contribution to the magnetic properties of Fe in systems of decreasing dimensionality (bulk, surfaces, wire and free clusters) is investigated using a tight-binding hamiltonian in an $s, p,$ and $d$ atomic orbital basis set…
Anisotropic magnetoresistance (AMR) arises from symmetry lowering of the conductivity tensor induced by magnetic order. In simple ferromagnets, AMR is a relativistic effect, relying on spin-orbit interaction (SOC). Here, we demonstrate that…
In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of…
The out-of-time-order correlator (OTOC) of simple harmonic oscillator with extra anharmonic (quartic) interaction are calculated by the second quantization method. We obtain the analytic formulas of spectrum, Fock space states and matrix…
We present a linear spin and orbital wave theory to account for the spin and orbital orderings observed experimentally in undoped manganite. It is found that the anisotropy of the magnetic structure is closely related to the orbital…
An extensive {\it ab initio} study of the physical properties of both linear and zigzag atomic chains of all 4$d$ and 5$d$ transition metals (TM) within the GGA by using the accurate PAW method, has been carried out. All the TM linear…
The unconventional magnetotransport at the interface between transition-metal oxides $LaAlO_3$ (LAO) and $SrTiO_3$ (STO) is frequently related to mobile electrons interacting with localized magnetic moments. However nature and properties of…
Substantial amounts of the transition metals Mn, Fe, Co, and Ni can be substituted for Li in single crystalline Li$_2$(Li$_{1-x}T_x$)N. Isothermal and temperature-dependent magnetization measurements reveal local magnetic moments with…
We present a systematic study of the magnetic properties of L1$_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order…