Electronic and magnetic structures of chain structured ironselenide compounds

作     者：Wei Li Chandan Setty X. H. Chen Jiangping Hu 

作者机构：State Key Laboratory of Functional Materials for Informatics and Shanghai Center for Superconductivity Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences Shanghai 200050 China Department of Physics and State Key Laboratory of Surface Physics Fudan University Shanghai 200433 China Department of Physics Purdue University West Lafayette IA 47907 USA Hefei National Laboratory for Physical Science at Microscale and Department of Physics University of Science and Technology of China Hefei 230026 China Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences Beijing 100190 China 

出 版 物：《Frontiers of physics》 (物理学前沿（英文版）)

年 卷 期：2014年第9卷第4期

页      面：465-471页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 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] 0702[理学-物理学] 

基　　金：We thank H. Ding  D. L. Feng  P. C. Dai  N. L. Wang  H. H. Wen  C. Fang and Uday Kiranfor for useful dis cussion. The work was supported by the National Basic Research Program of China (973 Project) (Grant No. 2012CB821400)  the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB04010600)  and the National Natural Science Foundation of China (Grant Nos. 11227902 and 11190024). W. Li also gratefully acknowledges the financial Sponsored by Shanghai Yang-Fan Program (Grant No. 14YF1407100) 

主　　题：first-principles calculations magnetism spin-wave excitations 

摘      要：Electronic and magnetic structures of iron selenide compounds Ce2O2FeSe2 （2212＊） and BaFe2Se3 （123＊） are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional （1D） Fe chain （or ladder） structures, their electronic structures are not close to be quasi-lD. The magnetic exchange couplings between two nearest-neighbor （NN） chains in 2212＊ and between two NN two-leg-ladders in 123＊ are both antiferromagnetic （AFM）, which is consistent with the presence of significant third NN AFM coupling, a common feature shared in other iron-chalcogenides, FeTe （11＊） and KyFe2-xSe2 （122＊）. In magnetic ground states, each Fe chain of 2212＊ is ferromagnetic and each two-leg ladder of 123＊ form a block-AFM structure. We suggest that all magnetic structures in iron-selenide compounds can be unified into an extended J1-J2-J3 model. Spin-wave excitations of the model are calculated and can be tested by future experiments on these two systems.