氧化铝异构体电子结构与性质的第一性原理研究  

Electronic structures and properties of A1203 polymorphs by first-principles studies

作　　者：王毅 李东红 李有勇[2] 贾春燕 张岩岩 范硕阳 Wang Yi;Li Donghong;Li Youyong;Jia Chunyan;Zhang Yanyan;Fan Shuoyang(Zhengzhou Non-ferrous Metals Research Institute Co.Ltd of CHALCO,Zhengzhou 450041;Institute of Functional Nano&Soft Materials,Sitzhou 215123)

机构地区：[1]中铝郑州有色金属研究院有限公司,郑州450041 [2]苏州大学功能纳米与软物质研究院,苏州215123

出　　处：《铝镁通讯》2021年第2期1-5,共5页

摘　　要：利用密度泛函理论(DFT)计算氣化铝异构体的能带结构、基态能量值,发现α氧化铝的带陈宽度是5.884ev,K氧化铝的带味宽度是4.767ev,最小的是γ氧化铝。γ氧化铝的基态能量值最高,与它的阳离子缺陷点位有关。分析了s、p轨道对氧化铝异构体电子结构与性质的影响,为深入理解氧化铝异构体电子结构与性质、材料合成与应用提供理论支撢。Band structures of alumina polymorphs and energy value of ground state were calculated by density functional theory.Band gap of α-Al_(2)O_(3) was 5.884ev,and band gap of K-Al203was 4.767ev,while γ-Al_(2)O_(3) was smallest Ground state energy value of γ-Al_(2)O_(3) was the largest,which was relevant to its cation defect site.The influences of s and p orbits on the electronic structure and properties of alumina polymorphs were analyzed by density of states(DOS)theory.It provided theoretical support for understanding the electronic structure,synthesis and applications of alumina polymorphs.

关 键 词：氧化铝异构体 态密度 第一性原理 

分 类 号：TQ1[化学工程]