Related papers: Direct exchange in the edge-sharing spin-1/2 compo…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
In orthorhombic perovskite oxides (RMO$_3$), substituting R$^{3+}$ rare-earth cations tailors the spin, orbital, and charge degrees of freedom of the central M$^{3+}$ transition metal cations through lattice distortions. In turn, these…
Using a two-dimensional Hubbard Hamiltonian for the three electronic bands crossing the Fermi level in Sr$_2$RuO$_4$ we calculate the band structure and spin susceptibility $\chi({\bf q}, \omega)$ in quantitative agreement with nuclear…
We report on the unexpected uniform spin chain physics in CuNCN, the insulating nitride analog of copper oxides. Based on full-potential band structure calculations, we derive the relevant microscopic parameters, estimate individual…
Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with…
The high-temperature ferromagnet MnBi continues to receive attention as a candidate to replace rare-earth-containing permanent magnets in applications above room temperature. This is due to a high Curie temperature, large magnetic moments,…
To explore whether a flat-band system can accommodate superconductivity, we consider repulsively interacting fermions on the diamond chain, a simplest quasi-one-dimensional system that contains a flat band. Exact diagonalization and the…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…
The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this…
The two-dimensional electron gas formed at interfaces between SrTiO$_3$ and other materials has attracted much attention since extremely efficient spin-to-charge current conversion has been recently observed at these interfaces. This has…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
We propose a new ab initio method designed for the accurate calculation of effective exchange integrals between atoms with numerous open-shells. This method applies to ferromagnetic as well as antiferromagnetic exchange, direct or…
The muffin-tin model of an effective-mass electron interacting with magnetic ions in semiconductors is extended to incorporate electrostatic potentials that are present in the case of Mn-based III-V compounds (${Ga}_{1-x} {Mn}_x {N}$,…
Motifs of periodic modulations are encountered in a variety of natural systems, where at least two rival states are present. In strongly correlated electron systems such behaviour has typically been associated with competition between…
Diluted magnetic semiconductors (DMS) like Ga$_{1-x}$Mn$_{x}$As are described by a realistic tight-binding model (TBM) for the (valence) bands of GaAs, by a Zener (J-)term modeling the coupling of the localized Mn-spins to the spins of the…
Exchange interactions between isolated pairs of spin centers in diamond have been calculated, based on an accurate atomistic electronic structure for diamond and any impurity atoms, for spin-center separations up to 2~nm. The exchange…
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…
Functional oxides and hybrid structures with interfacial spin orbit coupling and the Rashba-Edelsterin effect (REE) are promising materials systems for thermal tolerance spintronic device applications. Here, we demonstrate efficient…
We have performed measurements of the magnetic susceptibility of NaV$_2$O$_5$ between 2 and 400 K. The high temperature part is typical of spin 1/2 chains with a nearest--neighbour antiferromagnetic exchange integral $J$ of 529 K. We…
We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange…