过渡金属v cr mn掺杂纳孔结构aln半金属性的第一性原理分析-first principle analysis of transition metal v cr mn doped nano-porous aln semi-metal properties.docxVIP

重庆大学硕士学位重庆大学硕士学位论文英文摘要 PAGE PAGE IVstructure and density of states show that the Cr, Mn doped nanoporous structure AlN have half-metallic characteristics, and the supercell half metal band gap are respectively 0.495eV, 0.028eV, but not V.3) The half-metallic energy gap will be changed when different concentration or different position of Cr are doped in the nanoporous structure of AlN (2?2?1) . The concentration of Cr is 4.17%, 8.33%, 12.5%, and 16.7% of the supercell half metal band gap are respectively 0.731eV, 0.495eV, 0.296eV and 0.503eV, there are no obvious change of regularity, b