Multifunctional antiperovskites driven by strong magnetostructural coupling  

作　　者：Harish K.Singh Ilias Samathrakis Nuno MFortunato Jan Zemen Chen Shen Oliver Gutfleisch Hongbin Zhang 

机构地区：[1]Institute of Materials Science,Technische Universität Darmstadt,Darmstadt,Germany [2]Faculty of Electrical Engineering,Czech Technical University,Prague,Czech Republic [3]Department of Physics,Blackett Laboratory,Imperial College London,London,UK [4]Materials Recycling and Resource Strategies,Fraunhofer IWKS,Hanau,Germany

出　　处：《npj Computational Materials》2021年第1期890-898,共9页计算材料学（英文）

基　　金：The authors are grateful and acknowledge TU Darmstadt Lichtenberg highperformance computer support for the computational resources where the calculations were conducted for this project.The authors thank Prof.Manuel Richter of IFW Dresden for providing the SOC strength data and discussion.This project was supported by the Deutsche Forschungsgemeinschaft(DFG,German Research Foundation)Project-ID 405553726-TRR 270;N.M.F.acknowledges European Research Council(ERC)funding for financial support under the European Union’s Horizon 2020 research and innovation programme(Grant No.743116 project Cool Innov);The work of J.Z.was supported by the Ministry of Education,Youth and Sports of the Czech Republic from the OP RDE program under the project International Mobility of Researchers MSCA-IF at CTU No.CZ.02.2.69/0.0/0.0/18−070/0010-457.

摘　　要：Based on density functional theory calculations,we elucidated the origin of multifunctional properties for cubic antiperovskites with noncollinear magnetic ground states,which can be attributed to strong isotropic and anisotropic magnetostructural coupling.Of 54 stable magnetic antiperovskites M_(3)XZ(M=Cr,Mn,Fe,Co,and Ni;X=selected elements from Li to Bi except for noble gases and 4f rare-earth metals;and Z=C and N),14 are found to exhibit the Γ_(4g)/Γ_(5g)(i.e.,characterized by irreducible representations)antiferromagnetic magnetic configurations driven by frustrated exchange coupling and strong magnetocrystalline anisotropy.Using the magnetic deformation as an effective proxy,the isotropic magnetostructural coupling is characterized,and it is observed that the paramagnetic state is critical to understand the experimentally observed negative thermal expansion and to predict the magnetocaloric performance.Moreover,the piezomagnetic and piezospintronic effects induced by biaxial strain are investigated.It is revealed that there is not a strong correlation between the induced magnetization and anomalous Hall conductivities by the imposed strain.Interestingly,the anomalous Hall/Nernst conductivities can be significantly tailored by the applied strain due to the fine-tuning of the Weyl points energies,leading to promising spintronic applications.

关 键 词：DEFORMATION COUPLING STRUCTURAL 

分 类 号：O61[理学—无机化学]