物理学报Issue(8)：087502-1-087502-8,8.DOI:10.7498/aps.63.087502
量子顺电EuTiO3材料基态磁性的第一性原理研究
First-principles study of magnetic ground state of quantum paraelectric EuTiO3 material
摘要
Abstract
Magnetic ground state of perovskite structure quantum paraelectric EuTiO3 has been known to have a planar anisotropic G-type antiferromagnet structure according to the experimental study. In this paper, based on density functional theory, first-principles computations are performed to investigate the magnetic properties and spin-exchange interaction of EuTiO3 in both of the quantum paraelectric phase and ferroelectric tetragonal phase under stress. By analyzing the energies of different magnetic structures and paths of spin exchange coupling as well as the effect of stress on the magnetic exchange paths change, it is found that when the system of EuTiO3 is free, it has a G-type antiferromagnetic structure with uniaxial anisotropic spin along [110] direction. Furthermore, in this structure, Eu 4f electron spin achieves antiferromagnetic super-exchange coupling via O 2p state at face-centered position. However, in the ferroelectric tetragonal phase structure induced by applied stress field, Eu 4f electron spin achieves ferromagnetic exchange coupling in [110] direction due to the variation of Eu-O-Eu bond angle in spin exchange path.关键词
磁性/自旋有序/超交换作用/磁电效应Key words
magnetic/spin ordering/super-exchange interaction/magnetoelectric effects引用本文复制引用
李诚迪,赵敬龙,仲崇贵,董正超,方靖淮..量子顺电EuTiO3材料基态磁性的第一性原理研究[J].物理学报,2014,(8):087502-1-087502-8,8.基金项目
国家自然科学基金(批准号:10974104,50832002)、江苏省自然科学基金(批准号：BK2012655)、江苏省教育厅青蓝工程和南通大学博士研究生科研启动基金资助的课题.@@@@ Project supported by the National Natural Science Foundation of China (Grant Nos.10974104,50832002), the Natural Science Foundation of Jiangsu Province, China (Grant No. BK2012655), the Qing Lan Project of the Education Department of Jiangsu Province, China, and the Initializing Funds for Scientific Research of Doctors in Nantong University, China （批准号:10974104,50832002）
