Surface ferromagnetism of lead-free ferroelectric bismuth sodium titanate materials

Dang Duc Dung, Tien Lam Vu, Huu Lam Nguyen, Q. Duong, Hoang Thoan Nguyen, Hoang Linh Nguyen, Ngoc Trung Nguyen
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Abstract

The role of complex surface defect on the magnetic at the (110) surface of bismuth sodium titanate (Bi0.5Na0.5TiO3) was discussed based on the first-principles calculation. The first-principle calculations for various types of surface defects exhibited the existence of magnetic moments for selected chemical and position defects. Specifically, Na and Bi vacancies induced large magnetic moments of 0.52 µB/f.u and 0.50 µB/f.u, respectively, which were larger than that of Ti vacancies of 0.01 µB/f.u. Interestingly, oxygen vacancies did not induce local magnetic moments. Furthermore, significant magnetic moments of 0.50 µB/f.u and 0.49 µB/f.u were obtained for Na and Bi interstitial defects, while the local magnetic moments were slightly achieved around 0.03 µB/f.u and 0.04 µB/f.u for Ti and O interstitial defects, respectively. Anti-site defects between Bi and Na at A-site in perovskite ABO3 structure exhibited magnetic moments of 0.55 µB/f.u for Na anti-site at Bi-site and 0.39 µB/f.u for Bi anti-site at Na-site. Interestingly, anti-site defects between the A-site and B-site in perovskite ABO3 structure resulted in larger magnetic moments, with values of 0.57 µB/f.u and 0.53 µB/f.u obtained for Ti anti-site defects at the Bi-site and Na-site, respectively. Additionally, magnetic moments of 0.50 µB/f.u and 0.54 µB/f.u were achieved for Bi and Na anti-site defects at the Ti-site, respectively. We expected that our work further contributed to the understanding of the role of surface defects in the magnetism of Bi0.5Na0.5TiO3 materials in integrating ferromagnetic properties into lead-free ferroelectric materials for smart electronic device applications.
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无铅铁电钛酸铋钠材料的表面铁磁性
基于第一性原理计算,讨论了复杂表面缺陷对钛酸铋钠(Bi0.5Na0.5TiO3)(110)表面磁性的作用。对各种类型表面缺陷的第一性原理计算显示,选定的化学和位置缺陷存在磁矩。具体来说,Na 和 Bi 空位分别诱发了 0.52 µB/f.u 和 0.50 µB/f.u 的大磁矩,大于 Ti 空位的 0.01 µB/f.u。此外,Na 和 Bi 间隙缺陷的磁矩分别为 0.50 µB/f.u 和 0.49 µB/f.u,而 Ti 和 O 间隙缺陷的局部磁矩分别为 0.03 µB/f.u 和 0.04 µB/f.u。在包晶 ABO3 结构的 A 位上,Bi 和 Na 之间的反位缺陷表现出的磁矩为:Bi 位上 Na 的反位磁矩为 0.55 µB/f.u,Na 位上 Bi 的反位磁矩为 0.39 µB/f.u。有趣的是,包晶 ABO3 结构中 A 位和 B 位之间的反位缺陷会产生更大的磁矩,Bi 位和 Na 位上 Ti 反位缺陷的磁矩值分别为 0.57 µB/f.u 和 0.53 µB/f.u。此外,Ti-site 上的 Bi 和 Na 反位缺陷的磁矩分别为 0.50 µB/f.u 和 0.54 µB/f.u。我们希望我们的工作能进一步帮助人们理解表面缺陷在 Bi0.5Na0.5TiO3 材料磁性中的作用,从而将铁磁特性整合到用于智能电子设备应用的无铅铁电材料中。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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