Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第24卷    第5期    总第182期    2014年5月

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文章编号:1004-0609(2014)05-1327-06
Ru掺杂Zr基二元氧化物的第一性原理研究
王 鑫1,王 欣1, 2,尹倩倩1,吴 波1,林 玮2,唐 电1, 2

(1. 福州大学 材料科学与工程学院,福州 350108;
2. 福州大学 材料研究所,福州 350108
)

摘 要: 采用基于密度泛函理论的投影缀加平面波方法和广义梯度近似计算了萤石相ZrO2及掺杂Ru形成的复合氧化物的晶体结构、电子结构、内聚能以及Bader电荷。结果表明:萤石相ZrO2和RuO2的点阵参数与文献报道的数值基本相符。萤石相ZrO2中掺入Ru后,体系的晶胞形状发生微小变形且晶胞体积减小;体系由直接带隙半导体转变为间接带隙半导体,带隙从3.06 eV减小至1.03 eV。对比Ru掺杂前后ZrO2的内聚能、态密度和Bader电荷变化发现,Ru掺杂后体系的离子性增强,共价性减弱。

 

关键字: (Ru0.125, Zr0.875)O2;第一性原理计算;内聚能;Bader电荷布居

First-principles study of Zr-based binary oxide doped with Ru
WANG Xin1, WANG Xin1, 2, YIN Qian-qian1, WU Bo1, LIN Wei2, TANG Dian1, 2

1. College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China;
2. Institute of Materials Research, Fuzhou University, Fuzhou 350108, China

Abstract:The crystal structures, electronic structures, cohesive energies, and the Bader charges of fluorite ZrO2 and Ru-doped ZrO2 composite oxide were investigated by using projector augmented wave method and the generalized gradient approximation based on density functional theory. The results show that the calculated equilibrium lattice parameters of cubic ZrO2 and RuO2 are in good agreement with the available literatures. By adding Ru into fluorite ZrO2, the cell shape changes slightly and cell volume is reduced, the system changes from direct-band-gap semiconductor to indirect-band-gap semiconductor, and the forbidden gap width is reduced from 3.6 eV to 1.03 eV. Comparing the changes of cohesive energy, density of states and Bader charges of ZrO2 before and after doping shows that the ionic character is enhanced and the covalent character is weakened by adding Ru into fluorite ZrO2.

 

Key words: (Ru0.125, Zr0.875)O2; first-principles calculation; cohesive energy; Bader population

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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