Vacancy-induced magnetism in SnO2 : A density functional study
Vacancy-induced magnetism in SnO2 : A density functional study
复制标题
DOI：
10.1103/physrevb.78.184404
复制
发表时间：
2008-10
影响因子：
3.7
通讯作者：
G. Rahman;V. Garc'ia-Su'arez;S. Hong
中科院分区：
文献类型：
--
作者：
G. Rahman;V. Garc'ia-Su'arez;S. Hong
利用赝势和全电子方法研究了${\text{SnO}}_{2}$中缺陷的磁性和电子性质。我们的计算表明，块体${\text{SnO}}_{2}$是非磁性的，但由于Sn空位$({V}_{\text{Sn}}})$，它的磁矩约为$4.00{\ensuremath{\mu}}_{B}$。磁矩主要来自${V}_{\text{Sn}}$和Sn原子周围的O原子，它们在${V}_{\text{Sn}}$存在下与O原子发生反铁磁偶联。研究了不同锡空位之间的耦合，发现这些缺陷不仅具有铁磁耦合，而且具有反铁磁耦合和铁磁耦合。我们的计算表明，实验观察到的巨磁矩跃迁\char21{}金属掺杂${\text{SnO}}_{2}$可归因于${V}_{\text{Sn}}$。
We study the magnetic and electronic properties of defects in ${\text{SnO}}_{2}$ using pseudopotential and all electron methods. Our calculations show that bulk ${\text{SnO}}_{2}$ is nonmagnetic, but it shows magnetism with a magnetic moment around $4.00{\ensuremath{\mu}}_{B}$ due to Sn vacancy $({V}_{\text{Sn}})$. The magnetic moment comes mainly from O atoms surrounding ${V}_{\text{Sn}}$ and Sn atoms, which couple antiferromagnetically with the O atoms in the presence of ${V}_{\text{Sn}}$. The coupling between different Sn vacancies is also studied and we found that these defects not only couple ferromagnetically but also antiferromagnetically and ferrimagnetically. Our calculations demonstrate that the experimentally observed giant magnetic moment of transition\char21{}metal-doped ${\text{SnO}}_{2}$ can be attributed to ${V}_{\text{Sn}}$.