Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles

【摘要】 <正> The electronic structure,magnetic properties,and optical properties of Co-doped AIN are investigated basedupon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory.Theband gaps narrowing of Al_1-xCo_xN are found with the increase of Co concentrations.The analyses of the band structuresand density of states show that Al_1-xCo_xN alloys exhibit a half-metallic character.Moreover,we have succeeded indemonstrating that Co doped AIN system in x=0.125 is always antiferromagnetic,which is in good agreement with theexperimental results.Besides,it is shown that the insertion of Co atom leads to redshift of the optical absorption edge.Finally,the optical constants of pure AIN and Al_1-xCo_xN alloy,such as loss function,refractive index and reflectivity,are discussed.更多还原

【Abstract】 The electronic structure,magnetic properties,and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory.The band gaps narrowing of Al_1-xCo_xN are found with the increase of Co concentrations.The analyses of the band structures and density of states show that Al_1-xCo_xN alloys exhibit a half-metallic character.Moreover,we have succeeded in demonstrating that Co doped AIN system in x=0.125 is always antiferromagnetic,which is in good agreement with the experimental results.Besides,it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally,the optical constants of pure AIN and Al_1-xCo_xN alloy,such as loss function,refractive index and reflectivity, are discussed.更多还原