Density functional theory investigation on lattice dynamics,elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ(Z=Al,Ga)

The lattice dynamics,elastic properties and the origin of vanished magnetism in equiatomic quaternary Heusler compounds CoMnVZ(Z=Al,Ga)are investigated by first principle calculations in this work.Due to the similar constituent atoms in CoMnVAl and CoMnVGa compounds,they are both stable in LiMgPdSn-type structure with comparable lattice size,phonon dispersions and electronic structures.Comparatively,we find that CoMnVAl is more structurally stable than CoMnVGa.Meanwhile,the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness,which leads to better comprehensive mechanical properties than those of CoMnVGa.Practically and importantly,structural and chemical compatibilities at the interface make non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co2MnAl/Ga more suitable to be grown in heterostructures.Owing to atomic preferential occupation in CoMnVAl/Ga,the localized atoms Mn occupy C(0.5,0.5,0.5)Wyckoff site rather than B(0.25,0.25,0.25)and D(0.75,0.75,0.75)Wyckoff sites in LiMgPdSn-type structure,which results in symmetric band filling and consequently drives them to be non-magnetic.Correspondingly,by tuning localized atoms Mn to occupy B(0.25,0.25,0.25)or/and D(0.75,0.75,0.75)Wyckoff sites in off-stoichiometric Co-Mn-V-Al/Ga compounds and keeping the total valence electrons as 24,newly compensated ferrimagnetic compounds are theoretically achieved.We hope that our work will provide more choices for spintronic applications.

Construction of N-doped carbon frames anchored with Co single atoms and Co nanoparticles as robust electrocatalyst for hydrogen evolution in the entire pH range

The development of low-cost, efficient, and high atomic economy electrocatalysts for hydrogen evolution reaction(HER) in the entire p H range for sustainable hydrogen production is of great importance but still challenging. Herein, we synthesize a highly dispersed N-doped carbon frames(NCFs) anchored with Co single atoms(SAs) and Co nanoparticles(NPs) catalyst by a doping-adsorption-pyrolysis strategy for electrocatalytic hydrogen evolution. The Co SAs-Co NPs/NCFs catalyst exhibits an excellent HER activity with small overpotential, low Tafel slope, high turnover frequency as well as remarkable stability. It also exhibits a superior HER performance in the entire p H range. Combining with experimental and theoretical calculation, we find that Co SAs with Co-N_(3) coordination structure and Co NPs have a strong interaction for promoting synergistic HER electrocatalytic process. The H_(2)O molecule is easily activated and dissociated on Co NPs, while the generated H^(*) is easily adsorbed on Co SAs for HER, which makes the Co SAs-Co NPs/NCFs catalyst exhibit more suitable H adsorption strength and more conducive to the activation and dissociation of H_(2)O molecules. This work not only proposes a novel idea for constructing coupling catalyst with atomic-level precision, but also provides strong reference for the development of high-efficiency HER electrocatalysts for practical application.

Large Barocaloric Effect with High Pressure-Driving Efficiency in a Hexagonal MnNi0.77Fe0.23Ge Alloy

The hydrostatic pressure is expected to be an effective knob to tune the magnetostructural phase transitions of hexagonal MM’X alloys(M and M’denote transition metals and X represents main group elements).We perform magnetization measurements under hydrostatic pressure on an MM’X martensitic MnNi0.77Fe0.23Ge alloy.The magnetostructural transition temperature can be efficiently tuned to lower temperatures by applying moderate pressures,with a giant shift rate of-151 K/GPa.A temperature span of 30 K is obtained under the pressure,within which a large magnetic entropy change of-23 J·kg-1K-1 in a field change of 5 T is induced by the mechanical energy gain due to the large volume change.Meanwhile,a decoupling of structural and magnetic transitions is observed at low temperatures when the martensitic transition temperature is lower than the Curie temperature.These results show a multi-parameter tunable caloric effect that benefits the solid-state cooling.

Spin excitations and spin wave gap in the ferromagnetic Weyl semimetal Co3Sn2S2

We report a comprehensive neutron scattering study on the spin excitations in the magnetic Weyl semimetal Co3Sn2S2 with a quasi-two-dimensional structure.Both in-plane and out-of-plane dispersions of the spin waves were revealed in the ferromagnetic state.Similarly,dispersive but damped spin excitations were found in the paramagnetic state.The effective exchange interactions were estimated using a semi-classical Heisenberg model to consistently reproduce the experimental TCand spin stiffness.However,a full spin wave gap below Eg=2.3 meV was observed at T=4 K.This value was considerably larger than the estimated magnetic anisotropy energy(~0.6 meV),and its temperature dependence indicated a significant contribution from the Weyl fermions.These results suggest that Co3Sn2S2 is a three-dimensional correlated system with a large spin stiffness,and the low-energy spin dynamics can interplay with the topological electron states.