[22p-E205-1~16] 10.1 新物質・新機能創成（作製・評価技術）

▼ [22p-E205-11] Theoretical investigations of the canted antiferromagnetism in Co doped BiFeO₃

〇(M2)Koomok Lee¹、Hena Das^1,2、Shigematsu Kei^1,3、Azuma Masaki^1,3 (1.MSL TokyoTech.、2.WHRI Tokyo Tech、3.KISTEC)

キーワード：Multiferroics, Strongly correlated materials, First-principles calculations

BiFeO₃ is one of the most actively studied multiferroic materials that exhibits ferroelectric order and antiferromagnetic (AFM) order. Researches have been conducted on this system to develop as a spintronic, memory applications. The magnetic order in BiFeO₃ has (1) G-type AFM order and (2) long period cycloidal order (~62nm). The formation of the latter order results in the cancelation of the weak canted magnetization of the former order. By Co doping, not only the stabilization of the canted G-type AFM order was observed, but also an enhancement of magnetization and strong magnetoelectric coupling were reported. In the present study, using first-principles calculations and by employing a constructed model spin Hamiltonian and Monte Carlo simulations, we have studied the stability of the canted G-type AFM as a function Co doping level. Our study indicates the existence of multiple spin states of Co in BiFeO₃ and identifies the factors that enhance the stability of the canted G-type AFM phase.