XAuBi (X=Eu, Ba)拓扑nodal chain半金属的第一性原理研究

由于在磁性材料体系中缺失时间反演对称性,导致nodal chain被破坏,所以nodal chain通常存在于非磁材料中。但是,磁性材料EuAuBi是与常规磁性材料不同。本工作以第一性原理计算为研究方法,预言了在不考虑自旋轨道相互作用时,磁性材料EuAuBi体系为新型拓扑nodal chain半金属;当考虑自旋轨道耦合时,EuAuBi会退化为外尔半金属。对于非磁材料BaAuBi来说,在不考虑自旋轨道相互作用时,它同样是一种拓扑nodal chain半金属;当考虑自旋轨道相互作用时,由于C3旋转对称性的存在,BaAuBi会退化为狄拉克半金属。在XAuBi (X=Eu, Ba)中发现nodal chain半金属,会促进对六角材料的拓扑性质研究以及开拓其新实际应用领域。     

Magnetic study of two isotypic manganese chloro-sulfides: MnSbS2Cl and the new compound MnBiS2Cl

Among the MnPnQ₂X compounds (Pn: pnictide; Q: chalcogen; X: halogen), two isotypic chloro-sulfides, MnSbS₂Cl and MnBiS₂Cl, have been studied. MnBiS₂Cl is a new compound synthesized by solid state reaction at 500 °C. It is orthorhombic, space group Pnma, with a=9.502(2), b=3.8802(8), , , Z=4. Its X-ray single crystal study shows (001) waved layers of MnS₄Cl₂ octahedra, opposite edge-sharing along b, and corner-sharing along a. Similar magnetic susceptibilities for both compounds have been recorded, indicating high spin Mn²⁺ with anti-ferromagnetic exchange. Correlatively, specific heat versus temperature shows a magnetic transition at for the Sb-bearing compound, and a two-steps magnetic transition at 28 and 32 K for the Bi isotype. The magnetic structure of MnSbS₂Cl has been determined by neutron diffraction, revealing a magnetic ordering at 1.5 K with an incommensurate wave-vector along b (k=[0, 0.3838, 0]). Two modulation models, sinusoidal and helicoidal, give quite equivalent reliability factors (R_mag=0.0573 and 0.0586, respectively).     

Volume and structural study of Fe64Mn36 anti-ferromagnetic Invar alloy under high pressure

We have investigated the pressure variation of the volume and structure of an FCC Fe₆₄Mn₃₆ anti-ferromagnetic Invar alloy. The inclination of the pressure-volume (P-V) curve of the FCC structure becomes discontinuous at a pressure of 4 GPa. According to the bulk modulus at zero pressure estimated by the Birch-Murnaghan equation of state, the pressure between 4 and 10 GPa is 33 GPa larger than that at a pressure below 4 GPa. Considering previous experiments on magnetism at high pressure the Neel temperature at 4 GPa almost decreases to room temperature. These results suggest that the increase in the bulk modulus by 33 GPa can be attributed to the pressure-induced magnetic phase transition from anti-ferromagnetism to paramagnetism. Volume at zero pressure was estimated using the Birch-Murnaghan equation of state. The volume of FCC structure in the anti-ferromagnetic state was 1.17% larger than the volume in the paramagnetic state, namely, the spontaneous magnetostriction was 1.17%. Pressure-induced structural transition from FCC to HCP occurs with an increase in the pressure, especially at up to 5 GPa. The value of c/a is 1.62; this value almost corresponds to that of an ideal HCP structure. The bulk modulus of the HCP structure estimated by the Birch-Murnaghan equation of state is larger than that of the FCC structure, and the volume/atom ratio is smaller than that of the FCC structure.     

Competition between ferromagnetic and anti-ferromagnetic couplings in Co doped ZnO with vacancies and Ga co-dopants

Spin-polarized first-principles electronic structure and total energy calculations have been performed to better understand the magnetic properties of Co doped ZnO (ZnO:Co) with vacancies and Ga co-dopants. The paramagnetic state of ZnO:Co, in which Co ions lose their magnetic moments, has been found to be unstable. The total energy results show that acceptor-like Zn vacancies and donor-like Ga co-dopants render the anti-ferromagnetic (AFM) and ferromagnetic (FM) states to be more favorable, respectively. With O vacancies, ZnO:Co has been found to be in the weak FM state. These magnetic properties can be understood by the calculated O- and Zn-vacancies and Ga co-dopant induced changes of the electronic structure, which suggest that AFM and FM Co-Co couplings are mediated by O 2p-Co majority (↑)-spin 3d hybridized states in the valence band of ZnO and O-vacancy-derived p states or Ga sp states in the ZnO band gap, respectively. For ZnO:Co with Zn vacancies (Ga co-dopants) the AFM (FM) coupling outweighs the FM (AFM) coupling and results in the AFM (FM) state, while for ZnO:Co with O vacancies, both the FM and AFM couplings are enhanced by similar degrees and result in the weak FM state. This study reveals a competition between FM and AFM couplings in ZnO:Co with vacancies and Ga co-dopants, the detailed balancing between which determines the magnetic properties of these materials.     

Reduced anti-ferromagnetism promoted by Zn 3d substitution at CuO2 planar sites of Cu0.5Tl0.5Ba2Ca3Cu4O12−δ superconductors

The role of charge carriers in ZnO₂/CuO₂ planes of Cu_0.5Tl_0.5Ba₂Ca₃Cu_4−yZn_yO_12−δ material in bringing about superconductivity has been explained. Due to suppression of anti-ferromagnetic order with Zn 3d¹⁰ (S=0) substitution at Cu 3d⁹ sites in the inner CuO₂ planes of Cu_0.5Tl_0.5Ba₂Ca₃Cu₄O_12−δ superconductor, the distribution of charge carriers becomes homogeneous and optimum, which is evident from the enhanced superconductivity parameters. The decreased c-axis length with the increase of Zn doping improves interlayer coupling and hence the three dimensional (3D) conductivity in the unit cell is enhanced. Also the softening of phonon modes with the increased Zn doping indicates that the electron–phonon interaction has an essential role in the mechanism of high-T_c superconductivity in these compounds.