In:
Surface and Interface Analysis, Wiley, Vol. 55, No. 4 ( 2023-04), p. 243-255
Abstract:
The complex surface defects induced magnetic properties of lead‐free ferroelectric Bi 0.5 Na 0.5 TiO 3 (110) materials system are investigated by using the density‐functional theory. Various types of surface defects were considered for calculation, including antisite, vacancies and interstitial defects. The calculated results indicated that a perfect Bi 0.5 Na 0.5 TiO 3 (110) surface produced zero magnetic moments. The conduction band was mostly contributed from Bi‐6 p and Ti‐3 d levels, where the valence band was built from O‐2 p . The antisite defects where Na replaced for Bi‐site induced nonzero magnetic moments because of unsymmetrical spin O‐2 p up and O‐2 p down. While, the observation in nonzero magnetic moment of antisite defects Bi substitute for Na‐site were originated from Ti‐3 d and Na‐2 s . The Na and Bi vacancies on the surface were tuned to the ferromagnetic because of the unsymmetrical contribution of O‐2 p , while the Ti and O vacancies were not. The Na and Bi surface interstitials induced the magnetic moments because of the contribution of the difference between Ti‐3 d and Bi‐6 p , respectively, while the Ti and O surface interstitials not induced the magnetic moments. We expected that our results could help to control chemical defects in new green multiferroic materials for smart electronic devices.
Type of Medium:
Online Resource
ISSN:
0142-2421
,
1096-9918
Language:
English
Publisher:
Wiley
Publication Date:
2023
detail.hit.zdb_id:
2023881-2
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