Frustrated Triangular Magnetic Structures of Mn3ZnN: Applications in Thermal Expansion

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• 作者：Sihao Deng ; Ying Sun ; Lei Wang ; Zaixing Shi ; Hui Wu ; Qingzhen Huang ; Jun Yan ; Kewen Shi ; Pengwei Hu ; Ali Zaoui ; Cong Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 5, 2015
• 年：2015
• 卷：119
• 期：44
• 页码：24983-24990
• 全文大小：531K
• ISSN：1932-7455

文摘

One of the specific subjects in frustrated magnetic systems is the phenomenon coupled with noncollinear magnetism, such as zero or negative thermal expansion (ZTE or NTE) in antiperovskite compounds. The first-principles calculations and neutron powder diffraction (NPD) are used to reveal the control of the noncollinear 螕^5g antiferromagnetic (AFM) structure and corresponding thermal expansion properties in Mn₃Zn_0.875X_0.125N (X = Mn, Ge, and Sn). Based on the optimal exchange-correlation functional, our results demonstrate that X (X = Mn, Ge, and Sn) doping at Zn site could stabilize the noncollinear 螕^5g AFM structure and produce magnetovolume effect (MVE). The predictions of 螕^5g AFM ground state and MVE is further verified by the NPD results of Mn₃Zn_0.83Mn_0.15N_0.99. Intriguingly, this special magnetic structure with strong spin鈥搇attice coupling can be tunable to achieve ZTE behavior. On the basis of these results we suggest that frustrated magnetic systems with noncollinear 螕^5g AFM structure of Mn atoms in Mn₃ZnN series of compounds are favorable candidates for a new class of ZTE material.