Multifunctional antiperovskites driven by strong magnetostructural coupling

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

作者机构：Institute of Materials ScienceTechnische Universität DarmstadtDarmstadtGermany Faculty of Electrical EngineeringCzech Technical UniversityPragueCzech Republic Department of PhysicsBlackett LaboratoryImperial College LondonLondonUK Materials Recycling and Resource StrategiesFraunhofer IWKSHanauGermany 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：890-898页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

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 

主　　题：deformation coupling structural 

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 *** 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 *** 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 ***,the piezomagnetic and piezospintronic effects induced by biaxial strain are *** is revealed that there is not a strong correlation between the induced magnetization and anomalous Hall conductivities by the imposed ***,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.