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First principles investigations of the structural, electrical and optical properties of iron-doped zinc oxide (0001) surfaces 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 154, 页码: 435-441
Authors:  Cheng, Jingsi;  Wang, Ping;  Hua, Chao;  Yang, Yintang;  Zhang, Zhiyong
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Zno  First Principles  Iron  Surface  Optical Properties  
Atomic and electronic structures of Si[001] (130) symmetric tilt grain boundaries based on first-principles calculations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 58, 期号: 0, 页码: 38-44
Authors:  Huang, Wen Lai;  Ge, Wei;  Li, Chengxiang;  Hou, Chaofeng;  Wang, Xiaowei;  He, Xianfeng;  Huang, WL
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Density Functional Theory  Electronic Structure  Polycrystalline Silicon  Grain Boundary  Potential Barrier  
First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I) 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 55, 期号: 0, 页码: 166-170
Authors:  Huang, Wen Lai;  Huang, WL
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Density Functional Theory  Bismuth Oxyhalide  Photocatalyst  Electronic Structure  Band-edge Energy  
Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2011, 卷号: 50, 期号: 5, 页码: 1800-1805
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Ge, Wei;  Li, Hongzhong;  Huang, WL
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Density Functional Theory  Dft Plus u  Perovskite  Oxygen-vacancy  Electronic Structure  
Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2009, 卷号: 46, 期号: 4, 页码: 1076-1084
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Huang, WL
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Density Functional Theory  Bismuth Oxyhalide  Electronic Structure  Relaxation  Photocatalyst  
Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2008, 卷号: 43, 期号: 4, 页码: 1101-1108
Authors:  Huang, Wen Lai;  Zhu, Qingshan
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Density Functional Theory  Bismuth Oxyhalide  Band Structure  Density Of States  Photocatalyst