新型半金属材料-Cr掺杂纳孔结构AlN的第一性原理研究

First principles study on new half-metallic materials of Cr dopednanoporous structure AlN

采用基于密度泛函的第一性原理,研究纳孔结构AlN的稳定性及Cr掺杂纳孔结构AlN的能带结构、态密度、磁矩等性质.结果表明,纳孔结构AlN具有高于岩盐矿结构AlN的稳定性,并在一定压强条件下可实现纤锌矿AlN到纳孔结构AlN的转变;Cr掺杂纳孔结构AlN后,能带结构和态密度均显示半金属性特征;Al23CrN24和Al22Cr2N24的磁矩分别为3+B、6+B,进一步说明Cr掺杂纳孔结构AlN晶体是半金属铁磁体.

We investigate the stability of nanoporous structure AlN and the energy band structure,densi-ty of states and magnetic moment of Cr doped nanoporous structure AlN by using density functional the-ory approach.The results show that nanoporous structure AlN is more stable than the rocksalt AlN, and wurtzite AlN can transform from the nanoporous structure AlN under certain pressure conditions. Band structure and density of states show that the Cr doped nanoporous structure AlN have half-metallic characteristics.The magnetic moment of Al23CrN24 and Al22Cr2N24is,respectively,3 mB and 6 mB,which further confirms that it is a half-metallic ferromagnet.