Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions.

Magnetic ions M in discrete molecules and extended solids form ML complexes with their first-coordinate ligand atoms L. The spin moment of M in a complex ML prefers a certain direction in coordinate space because of spin-orbit coupling (SOC). In this minireview, we examine the structural and electronic factors governing the preferred spin orientations.

Spin-Density Wave as a Superposition of Two Magnetic States of Opposite Chirality and Its Implications.

A magnetic solid with weak spin frustration tends to adopt a noncollinear magnetic structure such as a cycloidal structure below a certain temperature and a spin-density wave (SDW) slightly above this temperature. The causes for these observations were explored by studying the magnetic structure of BaYFeO, which undergoes a SDW and a cycloidal phase transition below 48 and 36 K, respectively, in terms of the density functional theory calculations. We show that a SDW structure arises from a superposition of two magnetic states of opposite chirality, an SDW state precedes a chiral magnetic state because of the lattice relaxation, and whether a SDW is transversal or longitudinal is governed by the magnetic anisotropy of magnetic ions.

Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO (R = Gd, Tb, Dy): Importance of Spin-Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments.

Rare-earth indium oxides RInO (R = Gd, Tb, Dy) consist of spin-frustrated hexagonal spin lattices made up of rare-earth ions R, where R = Gd (f, L = 0), Tb (f, L = 3), and Dy (f, L = 5). We carried out DFT calculations for RInO, including on-site repulsion U with/without spin-orbit coupling (SOC), to explore if their low-temperature magnetic properties are related to the two nonequivalent nearest-neighbor (NN) spin exchanges of their hexagonal spin lattices. Our DFT + U + SOC calculations predict that the orbital moments of the Tb and Dy ions are smaller than their free-ion values by ∼2μ while the Tb spins have an in-plane magnetic anisotropy, in agreement with the experiments.

Group of Quantum Bits Acting as a Bit Using a Single-Domain Ferromagnet of Uniaxial Magnetic Ions.

Read/write operations with individual quantum bits (i.e., qbits) are a challenging problem to solve in quantum computing.

Single-Domain Ferromagnet of Noncentrosymmetric Uniaxial Magnetic Ions and Magnetoelectric Interaction.

The feasibility of a single-domain ferromagnet based on uniaxial magnetic ions was examined. For a noncentrosymmetric uniaxial magnetic ion of magnetic moment μ at a site of local electric dipole moment p, it is unknown to date whether μ prefers to be parallel or antiparallel to μ. The nature of this magnetoelectric interaction was probed in terms of analogical reasoning based on the Rashba effect and density functional theory (DFT) calculations.

Superconductivity Induced by Oxygen Doping in Y O Bi.

When doped with oxygen, the layered Y O Bi phase becomes a superconductor. This finding raises questions about the sites for doped oxygen, the mechanism of superconductivity, and practical guidelines for discovering new superconductors. We probed these questions in terms of first-principles calculations for undoped and O-doped Y O Bi.

Fine-Tuning the Properties of Doped Multifunctional Materials by Controlled Reduction of Dopants.

The physical properties of doped multifunctional compounds are commonly tuned by controlling the amount of dopants, but this control is limited because all the properties are influenced simultaneously by this single parameter. Here, we present a strategy that enables the fine-tuning of a specific combination of properties by controlling the reduction of dopants. The feasibility of this approach was demonstrated by optimizing the near-IR photoluminescence of strontium titanate SrTiO :Ni for potential applications in biomedicine for a range of absorbance in the visible/near-IR region.

Condensed-matter equation of states covering a wide region of pressure studied experimentally.

The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic potential. These EOSs consist of typically three parameters to determine from experimental P-V-T data by fitting analyses. In the empirical approach to EOSs, one either refines such fitting parameters or improves the mathematical functions to better simulate the experimental data.

Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

The spins of the low-spin Ir(4+) (S = 1/2, d(5)) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis.

Structure and Composition of the 200 K-Superconducting Phase of H2 S at Ultrahigh Pressure: The Perovskite (SH(-) )(H3 S(+) ).

At ultrahigh pressure (>110 GPa), H2 S is converted into a metallic phase that becomes superconducting with a record Tc of approximately 200 K. It has been proposed that the superconducting phase is body-centered cubic H3 S (Im3‾ m, a=3.089 Å) resulting from the decomposition reaction 3 H2 S→2 H3 S+S.

Ionic Liquid Character of Zinc Chloride Hydrates Define Solvent Characteristics that Afford the Solubility of Cellulose.

The recently described ionic liquid structure of the three equivalent hydrate of zinc chloride (ZnCl2·R H2O, R = 3, existing as [Zn(OH2)6][ZnCl4]) explains the solubility of cellulose in this medium. Only hydrate compositions in the narrow range of 3 - x < R < 3 + x with x ≈ 1 dissolve cellulose. Once dissolved, the cellulose remains in solution up to the R = 9 hydrate.

Prediction of Spin Orientations in Terms of HOMO-LUMO Interactions Using Spin-Orbit Coupling as Perturbation.

For most chemists and physicists, electron spin is merely a means needed to satisfy the Pauli principle in electronic structure description. However, the absolute orientations of spins in coordinate space can be crucial in understanding the magnetic properties of materials with unpaired electrons. At low temperature, the spins of a magnetic solid may undergo long-range magnetic ordering, which allows one to determine the directions and magnitudes of spin moments by neutron diffraction refinements.

Synthesis of the Layered Quaternary Uranium-Containing Oxide Cs2Mn3U6O22 and Characterization of its Magnetic Properties.

A layered quaternary uranium-containing oxide, Cs2Mn3U6O22, was crystallized from a cesium chloride flux. The crystal structure was determined to consist of α-U3O8 topological layers that are separated by alternating cesium and manganese layers. This ordered arrangement creates a separation between manganese layers of 13 Å, leading to complex low-dimensional magnetic properties.