Related papers: First-Principles Calculations of Hyperfine Interac…
High spin systems, like those that incorporate rare-earth $4f$ elements (REEs), are increasingly relevant in many fields. Although research in such systems is sparse, the large Hilbert spaces they occupy are promising for many applications.…
We use transport and neutron-scattering measurements to show that a magnetic-field-induced transition from noncollinear to collinear spin arrangement in adjacent CuO_{2} planes of lightly electron-doped Pr_{1.3-x}La_{0.7}Ce_{x}CuO_{4}…
We extend the methods recently introduced in Phys. Rev. Lett. 106 036401 (2011) to investigate correlations between two spin-polarons in a quasi-two-dimensional CuO2 layer. The low-energy wavefunctions for two doped holes introduced in a…
Antiferromagnetic insulators on the diamond lattice are candidate materials to host exotic magnetic phenomena ranging from spin-orbital entanglement to degenerate spiral ground-states and topological paramagnetism. Compared to other…
By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…
The quantum spin fluctuations of the S = 1/2 Cu ions are important in determining the physical properties of the high-transition temperature (high-Tc) copper oxide superconductors, but their possible role in the electron pairing for…
While the dominant magnetic interaction in La$_2$CuO$_4$ is superexchange between nearest-neighbor Cu moments, the pinning of the spin direction depends on weak anisotropic effects associated with spin-orbit coupling. The symmetry of the…
Ground state and low-energy excitations of the quasi-one-dimensional antiferromagnet CuSe$_2$O$_5$ were experimentally studied using bulk magnetization, neutron diffraction, muon spin relaxation and antiferromagnetic resonance measurements.…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
Measurements and modeling of electron spin transport and dynamics are used to characterize hyperfine interactions in Fe/GaAs devices with $n$-GaAs channels. Ga and As nuclei are polarized by electrically injected electron spins, and the…
The electronic structure of the ferromagnetic semiconductor EuO is investigated by means of spin- and angle-resolved photoemission spectroscopy (spin-ARPES) and density functional theory. EuO exhibits unique properties of hosting both…
The microscopic description of the spin-Peierls transition in pure and doped CuGeO_3 is developed taking into account realistic details of crystal structure. It it shown that the presence of side-groups (here Ge) strongly influences…
Macroscopic assemblies of interacting spins give rise to a broad spectrum of behaviors determined by the spatial arrangement of the magnetic sites and the electronic interactions between them. Compounds of copper (II), in which each copper…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Holes doped within the square CuO2 network specific to the cuprate superconducting materials have oxygen 2p character. We investigate the basic properties of such oxygen holes by wavefunction-based quantum chemical calculations on large…
We have studied in detail the electronic structure of IrO$_2$ including spin-orbit coupling (SOC) and electron-electron interaction, both within the GGA+U and GGA+DMFT approximations. Our calculations reveal that the Ir t$_{2g}$ states at…
We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by…
Motivated by recent discovery of ferromagnetism in cubic perovskite BaFeO3 under small magnetic field, we investigate spin order in BaFeO3 and isostructual SrFeO3 by the first principles calculation. The on-site Coulomb and exchange…
A novel general method of describing the spin-lattice interactions in magnetic solids was proposed in terms of first principles calculations. The spin exchange and Dzyaloshinskii-Moriya interactions as well as their derivatives with respect…