Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

The structural and magnetic properties of the Cu-doped ZnO（ZnO：Cu） under c-axis pressure were studied using first-principle calculations. It was found that the ZnO：Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7–8 GPa. This is accompanied by an...

Full description

Saved in:
Bibliographic Details
Published in:Chinese physics B 2015-03, Vol.24 (3), p.353-357
Main Author: 巩纪军 陈继培 张飞 吴昊 秦明辉 曾敏 高兴森 刘俊明
Format: Article
Language:English
Subjects:
Copper
Crystal structure
Density
Ferromagnetism
Magnetic properties
Mathematical analysis
Stability
Transformations
Zinc oxide
ZnO
剪裁
掺杂
石墨结构
磁特性
第一原理计算
轴压力
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural and magnetic properties of the Cu-doped ZnO（ZnO：Cu） under c-axis pressure were studied using first-principle calculations. It was found that the ZnO：Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7–8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin–charge density between the Cu^2＋ and adjacent O^2-.
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/24/3/037505