[1] The distribution and fate of dichlorodiphenyltrichloroethanes (DDTs) hexachlorocyclohexanes (HCHs) in sediments from the East China Sea (ECS) Yellow (YS) were compared studied this work. ECS has directly large river-dominated inputs sediment-associated pollutants while YS does not. results indicated that these mud deposits sinks land-originated DDTs HCHs. consistence OCP species total organic carbon (TOC) sediment grain size shelf depositional process was dominant factor controlling...

The topology of the Fermi surface Sr2RuO4 is well described by local-density approximation calculations with spin-orbit interaction, but relative size its different sheets not. By accounting for many-body effects via dynamical mean-field theory, we show that standard isotropic Coulomb interaction alone worsens or does not correct this discrepancy. In order to reproduce experiments, it essential account anisotropy. latter small has strong effects; competes Coulomb-enhanced coupling and term...

In this work, we study the effects of spin-orbit and Coulomb anisotropy on electronic magnetic properties Mott insulator ${\mathrm{Ca}}_{2}{\mathrm{RuO}}_{4}$. We use local-density approximation + dynamical mean-field approach spin-wave theory. show that, contrary to a recent proposal, metal-insulator transition is not induced by interaction. confirm instead, it mainly driven change in structure from long short $\mathbf{c}$-axis layered perovskite. that ordering anisotropic interactions play...

Effects of magnetic antidots on the transport properties zigzag-edged graphene nanoribbons (ZGNRs) are investigated by spin-polarized first-principles calculations combined with a nonequilibrium Green's-function technique. Specifically, effects (or holes) regular shapes (rectangular and triangular) studied. It is found that rectangular holes zero total spin ${S}_{0}$ triangular finite cause different equilibrium conductance ZGNRs. A hole zigzag edges parallel to ribbon blocks transmission...

Spin-state transitions are the hallmark of rare-earth cobaltates. In order to understand them, it is essential identify all relevant parameters which shift energy balance between spin states and determine their trends. We find that $\ensuremath{\Delta}$, ${e}_{g}$-${t}_{2g}$ crystal-field splitting, increases by $\ensuremath{\sim}$250 meV when increasing pressure 8 GPa about 150 cooling from 1000 K 5 K. It changes, however, less than 100 La substituted with another rare earth. Moreover,...

At ambient pressure, the <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:msubsup><a:mi>t</a:mi><a:mrow><a:mn>2</a:mn><a:mi>g</a:mi></a:mrow><a:mn>5</a:mn></a:msubsup></a:math> layered perovskite <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"><b:msub><b:mrow><b:mi>Sr</b:mi></b:mrow><b:mn>2</b:mn></b:msub><b:msub><b:mrow><b:mi>IrO</b:mi></b:mrow><b:mn>4</b:mn></b:msub></b:math> is a correlated small-gap insulator. In Mott picture, applying uniform pressure should therefore...

Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought origin of giant tetragonal ferroelectric distortion in ambient phase potentially multiferroic material BiCoO3 and identified nature pressure induced spin-state transition. Our results show that a strong Bi-O covalency drives distortion, which is further stabilized by an xy-type orbital ordering high-spin (HS) Co3+ ions. For orthorhombic...

Phosphomolybdic acid/polyvinylpyrrolidone hybrid films were found to show visible light photochromism. It is identified that the intra-supramolecular charge transfer between inorganic and organic molecules responsible for visible-light coloration. Interestingly, photo-memory thermal activation. The a small change in absorbance after being irradiated with short time, coloration can be enhanced greatly by subsequent treatment. Electrical measurements indicate conductivity of film increases...

Correlated metallic layered ${t}_{2g}^{n}$ perovskites are intensively studied and yet their low-energy electronic properties remain hotly debated. Important elements of the puzzle, beside on-site Coulomb repulsion, tetragonal crystal-field splitting spin-orbit interaction. Here, we show that they control principally via form occupations natural orbitals. We discuss consequences for shape topology Fermi surface, effective masses, metal-insulator transition, building a map effects. The...

We study the mechanism of orbital-order melting observed at temperature T_OO in series rare-earth manganites. find that many-body super-exchange yields a transition-temperature T_KK decreases with decreasing radius, and increases pressure, opposite to experimental T_OO. show tetragonal crystal-field splitting reduces further increasing discrepancies experiments. This proves effects, although very efficient, light experimentally trends, play minor role for orbital ordering

The magnetic properties of ${\text{NaVO}}_{2}$ are investigated using full-potential linearized augmented plane-wave method. We perform calculations for three structures. For the rhombohedral structure at 100 K, ${t}_{2g}$ orbitals V ions split into upper ${a}_{1g}$ and lower ${e}_{g}^{\ensuremath{'}}$ by a trigonal distortion compression. monoclinic 91.5 system behaves such as frustrated spin lattice with spatially anisotropic exchange interactions. another 20 frustration is relieved which...

The low-energy j_{eff}=1/2 band of Sr_{2}IrO_{4} bears stark resemblances with the x^{2}-y^{2} La_{2}CuO_{4}, and yet no superconductivity has been found so far by doping Sr_{2}IrO_{4}. Behind such a behavior could be inherent failures picture, in particular when electrons or holes are introduced IrO_{2} planes. In view this, here we reanalyze scenario. By using local-density approximation plus dynamical mean-field theory approach, show that form effective state is surprisingly stable upon...

By using the local-density approximation + dynamical mean-field theory approach, we study low-energy electronic properties and optical conductivity of layered ruthenates ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$ ${\mathrm{Sr}}_{3}{\mathrm{Ru}}_{2}{\mathrm{O}}_{7}$. We interplay spin-orbit, crystal-field, Coulomb interactions, including tetragonal terms tensor. show that spin-orbit interaction is multifaced; depending on parameter regime, filling, temperature, it can either enhance or reduce...

The magnetic and electronic properties of α-NaMnO2 delafossite CuMnO2 are investigated using a full-potential linearized augmented plane wave method. For the monoclinic structure at room temperature, behaves like frustrated spin-lattice. triclinic low obtained configurations lowest energy for both consistent with experiments. However, exchange constants all positive. This reveals that frustration is only partially relieved temperature. It also found Mn3+ ions in high-spin state. Taking into...

The synthesis, storage, application, and disposal of various actinide materials in the fields nuclear-fuel-based clean energy actinide-metal-based metallurgy always closely correlate with stabilities U Pu oxides many atmospheric aqueous environments. It is technologically important to jointly evaluate both thermodynamic electrochemical there, for which free formation (ΔfG) key physical quantity. Due unavoidable technical challenges experiments, ΔfG data these polyvalent have long-standing...

The intrachain magnetic interaction and the electronic structure of Sr3NiIrO6 are investigated by performing first-principles density functional calculations. results show that between Ir Ni is antiferromagnetic in each quasi-one-dimensional chain. More importantly, GGA+U calculations hardly reproduce insulating characteristics region reasonable correlation parameter. Interestingly, spin-orbit coupling (SOC) together with electron-electron (GGA+SOC+U) can lead to Sr3NiIrO6. This provides...

We study the nature of orbital and magnetic order in layered perovskite ${\mathrm{K}}_{2}{\mathrm{CuF}}_{4}$, compare to case infinite-layer system ${\mathrm{KCuF}}_{3}$. To this end, we augment local-density approximation $+$ dynamical mean-field theory technique with linear-response functions. explain order, their evolution increasing pressure. show that both tetragonal (${\ensuremath{\varepsilon}}_{\mathrm{T}}$) Jahn-Teller (${\ensuremath{\varepsilon}}_{\mathrm{JT}}$) crystal-field...

We investigate the stability of $xy$ orbital ordering and nature magnetic longitudinal excitations in ${\mathrm{Ca}}_{2}{\mathrm{RuO}}_{4}$. To this end, we employ local-density approximation $+$ dynamical mean-field theory approach, combination with many-body perturbation theory. show that crossover to a nonperturbative spin-orbit regime----in which $xy$-like is large extent quenched---only takes place when crystal field sizably reduced respect its actual value In small crystal-field...

The magnetic and electronic properties of La4Ni3O8 are investigated by performing the full-potential linearized augmented plane wave method. C-type antiferromagnetic spin ordering is preferred a molecular correlated insulating state with high-spin Ni ions found. Our results have proved that this caused correlation effect strong interlayer interaction. Such coupling from occupation ions.