Unveiling electronic and magnetic properties of Cu3(SeO3)2Cl2 and Cu3(TeO3)2Br2 oxohalide systems via first-principles calculations

Here, we report a theoretical investigation of the electronic and magnetic properties of two oxohalide compounds, namely Cu3(SeO3)2Cl2 and Cu3(TeO3)2Br2, using Density Functional Theory (DFT). These layered systems are characterized by two inequivalent Cu sites, with CuO4 and CuO4X (X = Cl, Br) environments, respectively. A new magnetic model is proposed through the calculation of the magnetic exchange couplings. Our study discloses the participation of the Se and Te lone-pairs to the long-range magnetic order, providing potential key informations for future chemical design of original magnetic systems.

Co-existence of short- and long-range magnetic order in LaCo2P2

The ferromagnetic (FM) nature of the metallic LaCo2P2 was investigated with the positive muon spin rotation, relaxation and resonance (μ+SR) technique. Transverse and zero field μ+SR measurements revealed that the compound enters a long range FM ground state at TZFC = 135.00(1) K, consistent with previous studies. Based on the reported FM structure, the internal magnetic field was computed at the muon sites, which were predicted with first principles calculations. The computed result agree well with the experimental data. Moreover, although LaCo2P2 is a paramagnet at higher temperatures T > 160 K, it enters a short range ordered (SRO) magnetic phase for T ZF C < T ≤160 K. Measurements below the vicinity of T ZF C revealed that the SRO phase co-exists with the long range FM order at temperatures 124 K ≤T ≤T ZF C. Such co-existence is an intrinsic property and may be explained by an interplay between spin and lattice degree of freedoms.

Spin liquid and ferroelectricity close to a quantum critical point in PbCuTe2O6

Geometrical frustration among interacting spins combined with strong quantum fluctuations destabilize long-range magnetic order in favor of more exotic states such as spin liquids. By following this guiding principle, a number of spin liquid candidate systems were identified in quasi-two-dimensional (quasi-2D) systems. For 3D, however, the situation is less favorable as quantum fluctuations are reduced and competing states become more relevant. Here we report a comprehensive study of thermodynamic, magnetic and dielectric properties on single crystalline and pressed-powder samples of PbCuTe2O6, a candidate material for a 3D frustrated quantum spin liquid featuring a hyperkagome lattice. Whereas the low-temperature properties of the powder samples are consistent with the recently proposed quantum spin liquid state, an even more exotic behavior is revealed for the single crystals. These crystals show ferroelectric order at TFE ≈ 1 K, accompanied by strong lattice distortions, and a modified magnetic response—still consistent with a quantum spin liquid—but with clear indications for quantum critical behavior.

Unconventional Hall effect and its variation with Co-doping in van der Waals Fe3GeTe2

Two-dimensional (2D) van der Waals (vdW) magnetic materials have attracted a lot of attention owing to the stabilization of long range magnetic order down to atomic dimensions, and the prospect of novel spintronic devices with unique functionalities. The clarification of the magnetoresistive properties and its correlation to the underlying magnetic configurations is essential for 2D vdW-based spintronic devices. Here, the effect of Co-doping on the magnetic and magnetotransport properties of Fe3GeTe2 have been investigated. Magnetotransport measurements reveal an unusual Hall effect behavior whose strength was considerably modified by Co-doping and attributed to arise from the underlying complicated spin textures. The present results provide a clue to tailoring of the underlying interactions necessary for the realization of a variety of unconventional spin textures for 2D vdW FM-based spintronics.

Evolution of spin excitations from bulk to monolayer FeSe

In ultrathin films of FeSe grown on SrTiO3 (FeSe/STO), the superconducting transition temperature Tc is increased by almost an order of magnitude, raising questions on the pairing mechanism. As in other superconductors, antiferromagnetic spin fluctuations have been proposed to mediate SC making it essential to study the evolution of the spin dynamics of FeSe from the bulk to the ultrathin limit. Here, we investigate the spin excitations in bulk and monolayer FeSe/STO using resonant inelastic x-ray scattering (RIXS) and quantum Monte Carlo (QMC) calculations. Despite the absence of long-range magnetic order, bulk FeSe displays dispersive magnetic excitations reminiscent of other Fe-pnictides. Conversely, the spin excitations in FeSe/STO are gapped, dispersionless, and significantly hardened relative to its bulk counterpart. By comparing our RIXS results with simulations of a bilayer Hubbard model, we connect the evolution of the spin excitations to the Fermiology of the two systems revealing a remarkable reconfiguration of spin excitations in FeSe/STO, essential to understand the role of spin fluctuations in the pairing mechanism.