Effect of native defects and Co doping on ferromagnetism in HfO2 first-principles calculations

Effect of native defects and Co doping on ferromagnetism in HfO2 : first-principles calculations

Copyright © 2010 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 32(2011), 7 vom: 01. Mai, Seite 1298-302
1. Verfasser: Han, Chong (VerfasserIn)
Weitere Verfasser: Yan, Shi-Shen, Lin, Xue-Ling, Hu, Shu-Jun, Zhao, Ming-Wen, Yao, Xin-Xin, Chen, Yan-Xue, Liu, Guo-Lei, Mei, Liang-Mo
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2011
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Oxides hafnium oxide 3C4Z4KG52T Cobalt 3G0H8C9362 Hafnium X71938L1DO
Beschreibung
Zusammenfassung:Copyright © 2010 Wiley Periodicals, Inc.
First-principles calculations of undoped HfO(2) and cobalt-doped HfO(2) have been carried out to study the magnetic properties of the dielectric material. In contrast to previous reports, it was found that the native defects in HfO(2) could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between the cobalt substitutions is favorable in various configurations. We found that the FM coupling is mediated by the threefold-coordinated oxygen atoms in monoclinic HfO(2) and could be further enhanced in electron-rich condition
Beschreibung:Date Completed 05.07.2011
Date Revised 16.11.2017
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21711