利用全势缀加平面波方法计算了Mn和N共掺杂的P型ZnO的8种不同的位置构型.基于总能最低原理我们发现在没有空穴载流子的情况下,第四种构型(N个Mn在同一个层内最近邻位置)是最为稳定的.计算表明,费米面在价带的顶端附近.这个共掺杂体系表现出来的是半金属特性,磁性的起源可以利用BMP理论做出解释.
The FP-LAPW method was used to investigate the ground-state configurations of Mn-N impurities co-doped p-type ZnO. Based on total energy considerations, we find the case 4 (with N and Mn in the proximate layer) was the most stable structure, in the absent of additional hole donors. Our calculations indicate that the Fermi level is positioned near the top of the valence band. And the co-doped system showed half metallic magnetism character. BMP theory was also used to explain the ferromagnetism in the co-doped system.
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