基于密度泛函理论(DFT)的第一性原理方法,在广义梯度近似(GGA)下分别计算了无掺杂和掺杂过渡金属Cr原子的AlN半导体的电磁性质,结果表明,掺杂后AlN由半导体转变为半金属,并具有较宽的半金属能隙.当掺杂浓度为25%、12.5%、5.6%时,半金属能隙分别为0.8eV、1.1eV、1.2eV.以掺杂浓度为12.5%的Cr-AlN(2×2×1)为例,详细分析了其能带结构、态密度分布和电子布居数以及磁矩等.
The electromagnetic properties of transition metal Cr doped AlN semiconductor is studied by densityfunctional theory using the generalized gradient approximation(GGA) for the exchange-correlation potential.The pure AlN crystal and Cr doped AlN are calculated respectively,the results indicate that Cr doped AlN is a semi-metal with a wide range of half-metallic energy gap.When the Cr doped concentration is 25%,12.5%,5.6%,the half-metallic energy gap is 0.8eV,1.1eV and 1.2eV,respectively.In this paper,Cr-AlN(2×2×1)(Cr doped concentration is 12.5%) is taken for an example to analyze its band structures,density of states,electron population and the magnetic moment,etc.
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