Pd掺杂AlN的铁磁性质的第一性原理研究(英文)  

First-principles study of ferromagnetism in Pd-doped A1N

作　　者：聂招秀[1] 王腊节[2] 

机构地区：[1]南昌工程学院理学院,江西南昌330099 [2]南昌大学共青学院,江西九江332020

出　　处：《南昌工程学院学报》2014年第1期28-33,共6页Journal of Nanchang Institute of Technology

摘　　要：采用基于密度泛函理论的广义梯度近似详细计算了Pd掺杂铅锌矿AlN的电磁性质,包括形成能、晶格常数、能带结构、态密度、铁磁与反铁磁态的能量差.结果表明Pd更易替代Al进入晶格位置,形成半金属铁磁体,其铁磁性主要来源于Pd4d态与N2p态之间强烈的p-d杂化.计算的超晶胞总磁矩为3.00#B,主要局域于PdN4四面体内.Pd掺杂AlN的基态是铁磁态,有望获得室温铁磁性.上述结果表明用Pd掺杂铅锌矿AlN来制造稀磁半导体是切实可行的.In this paper we aim to optimize the geometry structures of Pd doped 32-atoms supereell with the uhrasoft pseudo- potentials based on DFT and generalized gradient approximation（GGA）. The formation energy,lattice constants, energy band structures, spin density of state, energy difference between FM and AFM orderings are calculated and discussed in detail. For- mation energy calculations show that Pd tends to replace A1 lattice site in the super cell. Pd-doped A1N is a half-metallic fer- romagnct, and the ferromagnetism arises from the strong hybridization between the Pdgd and N2p states. The calculated total magnetic moment per super cell is 3.00 ~tB, which is localized in tetrahedron PdN4. The incorporation of Pd introduces some impurity energy bands in the gap, whose bandwidth is about 1.2 eV. When the doping concentration of Pd is 12.5%, the cal- culated energy difference between FM and AFM orderings show that FM state is the ground state, and room temperature ferro- magnetism may be expected. These results point out the possibility of fabricating lklN based DMS by doping with Pd.

关 键 词：PD ALN 铁磁性 第一性原理计算 

分 类 号：O469[理学—凝聚态物理]