Ferromagnetic orderings in CoxCuyZn1−(x+y)O by GGA and GGA+U formalisms within density functional theory
详细信息 查看全文
- 作者：Ví ; ctor Mendoza-Estradaa ; Alvaro Gonzá ; lez-Garcí ; aa ; alvarogonzalez@uninorte.edu.co" class="auth_mail" title="E-mail the corresponding author ; Daniel Barragá ; n-Yanib ; William Ló ; pez-Pé ; reza ; Jagger Rivera-Julioc ; Rafael Gonzá ; lez-Herná ; ndeza
- 关键词：Semiconductors ; Oxide materials ; Transition metal impurities ; Computer simulations
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：344-350
- 全文大小：1332 K
文摘
- •
Electronic and magnetic properties of the (Co, Cu)-doped ZnO have been studied.
- •
Calculations are based on density functional theory within GGA and GGA+U formalisms.
- •
Room temperature ferromagnetism in Cu0.042Zn0.958O is suppressed when it is doped with Co (4%).
- •
Local magnetic moment of 3d-Cu in Cu0.042Zn0.958O is suppressed when it is doped with Co (4%).
- •
Results are in good agreement with the experimental observations.
© 2004-2018 中国地质图书馆版权所有 京ICP备05064691号 京公网安备11010802017129号 地址：北京市海淀区学院路29号 邮编：100083 电话：办公室：(+86 10)66554848；文献借阅、咨询服务、科技查新：66554700 |