Related papers: First-Principles Calculations of Hyperfine Interac…
We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ (LSCO) for $x=0.0$ and $x=0.25$ employing 13 density functional approximations, representing the local, semi-local, and hybrid…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
The compounds A$_2$Cu$_3$O(SO$_4$)$_3$ (A=Na, K) are characterized by copper hexamers which are weakly coupled to realize antiferromagnetic order below TN=3 K. They constitute novel quantum spin systems with S=1 triplet ground-states. We…
Type-II multiferroicity, where electric polarization is induced by specific spin patterns, is crucial in fundamental physics and advanced spintronics. However, the spin model and magnetoelectric coupling mechanisms in prototypical type-II…
An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…
We present the results of band structure calculations for ACr2X4 (A=Zn, Cd, Hg and X=O, S, Se) spinels. Effective exchange coupling constants between Cr spins are determined by fitting the energy of spin spirals to a classical Heisenberg…
Striped high-$T_{\rm c}$ superconductors such as La$_{2-y-x}$Nd$_{y}$Sr$_x$CuO$_4$ and La$_{2-x}$Ba$_{x}$CuO$_4$ near $x=1/8$ show a fascinating competition between spin and charge order and superconductivity. A theory for these systems…
This is extended version of a previously submitted paper, in which special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of…
Analysis of hyperfine structure constants of singly ionised cobalt (Co II) were performed on cobalt spectra measured by Fourier transform spectrometers in the region $3000-63000$ cm$^{-1}$ ($3333-159$ nm). Fits to over $700$ spectral lines…
In order to explore the consequences of spin-orbit coupling on spin-phonon interactions in a set of chemically-similar mixed metal oxides, we measured the infrared vibrational properties of Co$_4B_2$O$_9$ ($B$ = Nb, Ta) as a function of…
Many proposed and realized spintronic devices involve spin injection and accumulation at an interface between a ferromagnet and a non-magnetic material. We examine the electric field, voltage profile, charge distribution, spin fluxes, and…
We report a detailed examination the magnetic structure of anhydrous cupric chloride CuCl2 carried out by powder neutron diffraction, magnetic susceptibility and specific heat measurements on polycrystalline and single crystal samples as…
The motivation to develop materials for quantum technologies has put exploration of novel quantum states of matter at the focus of several research fields, with particular efforts towards understanding and controlling the behaviour of…
We present an all-electron calculation of the hyperfine parameters for conduction electrons in Si, showing that: (i) all parameters scale linearly with the spin density at a $^{29}$Si site; (ii) the isotropic term is over 30 times larger…
In this work we study the interplay between the crystal structure and magnetism of the pyroarsenate \alpha-Cu_2As_2O_7 by means of magnetization, heat capacity, electron spin resonance and nuclear magnetic resonance measurements as well as…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
We show that the magnetism of double perovskite AFe_{1/2}M_{1/2}O_3 systems may be described by the Heisenberg model on the simple cubic lattice, where only half of sites are occupied by localized magnetic moments. The nearest-neighbor…
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…