Computational design of multifunctional materials

We propose a general scheme for the computational design of new materials using density functional theory. We then apply the scheme to two classes of materials; ferromagnetic ferroelectrics and half-metallic antiferromagnets. Our first “designer” ferromagnetic ferroelectric has subsequently been synthesized and the predicted properties verified. Our computations on half-metallic antiferromagnets have stimulated experimental study but the phenomenon remains unconfirmed.     

单畴Ni球观测及NicoreNiOshell的铁磁/反铁磁耦合研究

 使用微波辅助聚合方法制备了单分散单畴Ni纳米球，由MFM发现，尺度分布在100～180 nm的Ni球的一个相关特征是条型磁畴结构。用XRD、TEM、XPS以及EDAX测量了由Ni球进一步制备的Ni_coreNiO_shell高度球型纳米结构。用VSM 和SQUID进一步讨论了其铁磁/反铁磁界面耦合效应，估算了交换耦合场与粒子尺寸的关系。     

Propagation of surface polaritons and total electromagnetic wave transmission through layered structures

Dispersion relations of coupled magnon-plasmon surface electromagnetic waves propagating along the interface between antiferrodielectric and uniaxial semiconductor are considered. Total transmission of infrared wave trough such layered structure induced by resonant excitation of the surface wave is investigated.     

Structure and magnetic properties of the cubic oxide fluoride BaFeO2F

Fluorination of the parent oxide, BaFeO_3−δ, with polyvinylidine fluoride gives rise to a cubic compound with a=4.0603(4) Å at 298 K. ⁵⁷Fe Mössbauer spectra confirmed that all the iron is present as Fe³⁺. Neutron diffraction data showed complete occupancy of the anion sites, indicating a composition BaFeO₂F, with a large displacement of the iron off-site. The magnetic ordering temperature was determined as T_N=645±5 K. Neutron diffraction data at 4.2 K established G-type antiferromagnetism with a magnetic moment per Fe³⁺ ion of 3.95 μ_B. However, magnetisation measurements indicated the presence of a weak ferromagnetic moment that is assigned to the canting of the antiferromagnetic structure. ⁵⁷Fe Mössbauer spectra in the temperature range 10-300 K were fitted with a model of fluoride ion distribution that retains charge neutrality of the perovskite unit cell.     

Entropy of spin clusters with frustrated geometry

Geometrically frustrated clusters of Ising spins of different shapes on a triangular lattice are studied by exact enumeration. The focus is laid on the ground-state energy and residual entropy behaviors as functions of the cluster shape and size, as well as the spin value. Depending on the cluster shape, the residual entropy density in approach to the thermodynamic limit can either vanish or remain finite and the dependence can be decreasing, increasing or non-monotonic. Nevertheless, the relative entropies normalized by the respective thermodynamic limit values turn out to be little sensitive to the spin value. Attention is drawn to magnetocaloric properties of systems of selected cluster shapes.     

Estimation of single-ion anisotropies, crystal-field and exchange interactions in Gd-based frustrated pyrochlore anti-ferromagnets Gd2M2O7 (M=Ti, Sn, Hf, Zr)

The temperature dependence of the experimental results of dc (macroscopic) magnetic susceptibility and nuclear hyperfine properties of frustrated magnetic Gd-based pyrochlore compounds, Gd₂Ti₂O₇, Gd₂Sn₂O₇, Gd₂Hf₂O₇ and Gd₂Zr₂O₇, are analyzed within the frame work of appropriate crystal-field theory and a mean field approximation by introducing effective anisotropic molecular field tensors, and formulating an exact relation between single-ion susceptibility tensors and site susceptibility tensors. Components of the calculated susceptibility along and perpendicular to the local 〈1 1 1〉 axis of the tetrahedral sublattice of pyrochlore structure show that these pyrochlores are easy-planar anisotropic magnetic systems. The crystal-field parameters and anisotropic exchange coupling have been determined and their systematic variations over the Gd-based pyrochlores studied here are discussed.     

Anomalous Stoichiometry and Antiferromagnetic Ordering for the Extended Hydroxymanganese(II) Cubes/Hexacyanometalate-Based 3D-Structured [MnII4(OH)4][MnII(CN)6](OH2)6⋅H2O

The reaction of Mn^II(O₂CMe)₂ and NaCN or LiCN in water forms a light green insoluble material. Structural solution and Rietveld refinement of high-resolution synchrotron powder diffraction data for this unprecedented, complicated compound of previously unknown composition revealed a new alkali-free ordered structural motif with [Mn^II₄(μ₃-OH)₄]⁴⁺ cubes and octahedral [Mn^II(CN)₆]⁴⁻ ions interconnected in 3D by Mn^II-N≡C-Mn^II linkages. The composition is {[Mn^II(OH₂)₃][Mn^II(OH₂)]₃}(μ₃-OH)₄][Mn^II(μ-CN)₂(CN)₄] ⋅ H₂O=[Mn^II₄(μ₃-OH)₄(OH₂)₆][Mn^II(μ-CN)₂(CN)₄] ⋅ H₂O, which is further simplified to [Mn₄(OH)₄][Mn(CN)₆](OH₂)₇ ( 1 ). 1 has four high-spin (S=5/2) Mn^II sites that are antiferromagnetically coupled within the cube and are antiferromagnetically coupled to six low-spin (S=1/2) octahedral [Mn^II(CN)₆]⁴⁻ ions. Above 40 K the magnetic susceptibility, χ(T), can be fitted to the Curie–Weiss expression, χ ∝(T−θ)⁻¹, with θ=−13.4 K, indicative of significant antiferromagnetic coupling and 1 orders as an antiferromagnet at T_c=7.8 K.     

Magnetic and magnetocaloric effect in a stuffed honeycomb polycrystalline antiferromagnet GdInO3

The magnetic and magnetocaloric properties were studied in a stuffed honeycomb polycrystalline antiferromagnet GdInO₃. The onset temperature of antiferromagnetic ordering was observed at ～ 2.1 K. Negligible thermal and magnetic hystereses suggest a reversible magnetocaloric effect (MCE) in the GdInO₃ compound. In the magnetic field changes of 0 kOe-50 kOe and 0 kOe-70 kOe, the maximum magnetic entropy change values are 9.65 J/kg· K and 18.37 J/kg· K, respectively, near the liquid helium temperature, with the corresponding relative cooling power values of 115.01 J/kg and 211.31 J/kg. The MCE investigation of the polycrystalline GdInO₃ serves to illuminate more exotic properties in this frustrated stuffed honeycomb magnetic system.