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Effect of ZnO twin grain boundary on Zn vacancies induced d 0 ferromagnetism: First‐principles calculations
Author(s) -
Wu Jingjing,
Tang Xin,
Long Fei,
Tang Biyu
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600838
Subject(s) - ferromagnetism , grain boundary , condensed matter physics , materials science , realization (probability) , crystal twinning , density functional theory , electronic structure , crystallography , chemistry , metallurgy , physics , computational chemistry , microstructure , mathematics , statistics
First‐principles calculation, based on density functional theory, is applied to study the electronic and magnetic properties of Zn vacancies in ZnO Σ7 (12 3 ¯ 0) twin grain boundary with fivefold coordination sites. The fivefold coordination can facilitate the formation and aggregation of Zn vacancies. The O atoms around Zn vacancies are responsible for the ferromagnetic state, which has an obvious character of d 0 ferromagnetism. Meanwhile, the twin grain boundaries have a two‐dimensional periodic structure, and periodical fivefold coordination sites are available, which favors the realization of the macroscopic ferromagnetic ordering. The result also gives us a new thinking to understand d 0 ferromagnetism in undoped ZnO.