Guang-Zhen Dai, Yong-Zhao Jiang, Tian-Ming Ni, Xin Liu, Lin Lu, Qi Liu. First principles study of effect of vaiable component Al on HfO2 resistance [J]. Acta Physica Sinica, 2019, 68(11): 113101-1
- Acta Physica Sinica
- Vol. 68, Issue 11, 113101-1 (2019)
Fig. 1. HfO2 defect supercell model: (a) Sub-Al doping into HfO2 containing VO; (b)−(f) Int-Al doping into HfO2 containing VO, the number of Int-Al is 1 to 5.
HfO2缺陷超胞模型 (a) Sub-Al掺杂到含有VO的HfO2; (b)—(f) Int-Al掺杂含有VO的HfO2, 掺杂Int-Al的个数分别为1—5
Fig. 2. Formation energy of impurity Al, The illustration shows the existence of impurity Al. The dotted circle indicates the formation after losing an O atom.杂质Al的形成能 (插图中显示了杂质Al的存在方式, 虚线圆表示失去一个O原子后形成的VO)
Fig. 3. Int-Al formation energy in VO deficient HfO2 system, the illustration shows the partial wave charge density of Int-Al and VO at different pitches.
VO缺陷HfO2体系中Int-Al形成能 (插图显示了Int-Al与VO不同间距的分波电荷态密度)
Fig. 4. The partial wave charge density of Int-Al systems with different concentrations: (a) 1.04%; (b) 2.06%; (c) 3.06%; (d) 4.04%; (e) 5%.不同浓度Int-Al体系的分波电荷态密度图 (a) 1.04%; (b) 2.06%; (c) 3.06%; (d) 4.04%; (e) 5%
Fig. 5. The partial wave charge density equipotential surface value of variable component Int-Al doped VO defect HfO2 system. The illustration shows the formation energy of Int-Al and VO co-doping.
变组分Int-Al掺杂VO缺陷HfO2体系的分波电荷密度等势面值, 插图为Int-Al与VO共掺时的形成能
Fig. 6. The partial wave charge density of in HfO2 defect supercell lattice with invariant lattice structure.
HfO2缺陷超胞晶格结构不变的分波电荷态密度
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Table 1. m -HfO2 lattice constants.
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