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Influence of Fluorine on Electronic Structures and Nonlinear Optical Effects of A Series of Borate Crystals 学位论文
博士, 北京: 中国科学院大学, 2018
Authors:  Beenish Bashir
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D10-cation Systems  Borate Fluorides  Fluorooxoborates  First-principles Calculations  Structure-property Relationship  
GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect 期刊论文
APPLIED SURFACE SCIENCE, 2018, 卷号: 441, 期号: 5, 页码: 401-407
Authors:  Rozahun, I (Rozahun, Ilmira);  Bahti, T (Bahti, Tohtiaji);  He, GJ (He, Guijie);  Ghupur, Y (Ghupur, Yasenjan);  Ablat, A (Ablat, Abduleziz);  Mamat, M (Mamat, Mamatrishat)
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First-principles Calculation  Gaas Monolayer  Shg Response  Vacancy  
Growth and Raman spectrum of Ba2Mg(B3O6)(2) crystal 期刊论文
JOURNAL OF CRYSTAL GROWTH, 2013, 卷号: 363, 期号: 1, 页码: 220-225
Authors:  Lv X. S.;  Sun Y. L.;  Han J.;  Gu G. X.;  Wan S. M.;  Cheng M. J.;  Pan S. L.;  Zhang Q. L.
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First-principles Calculations  Raman Spectroscopy  Growth From Melt  Borates  Nonlinear Optic Materials  
Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations 期刊论文
JOURNAL OF SOLID STATE CHEMISTRY, 2013, 卷号: 198, 期号: 2, 页码: 77-80
Authors:  Yang Zhihua;  Pan Shilie;  Yu Hongwei;  Lee Ming-Hsien
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First-principles Calculation  Nonlinear Optical Crystal  Electronic Structure  Optical Property  Lone Pair  
Sr3B6O11F2: a promising polar fluoroborate with short UV absorption edge and moderate second harmonic generation response 期刊论文
SCRIPTA MATERIALIA, 2013, 卷号: 69, 期号: 6, 页码: 449-452
Authors:  Huang Zhenjun;  Su Xin;  Pan Shilie;  Dong Xiaoyu;  Han Shujuan;  Yu Hongwei;  Zhang Min;  Yang Yun;  Cui Sifang;  Yang Zhihua
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Nonlinear Optical Material  Polar Structure  Sr3b6o11f2  First-principles Calculation  
computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 1, 页码: 131-138
Authors:  Bian Liang;  Shu Yuanjie;  Xu Jinbao;  Wang Lei
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Aluminum 1  Crystal  1-diamino-2  2-dinitroethylene  First-principles  Molecular Dynamics  
The first principles and experimental study on Mn-doped LiFePO4 期刊论文
ACTA PHYSICA SINICA, 2012, 卷号: 61, 期号: 8
Authors:  Dou Jun-Qing;  Kang Xue-Ya;  Tuerdi Wumair;  Hua Ning;  Han Ying
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Lifepo4  Li-ion Batteries  First Principles  Density Functional Theory  
Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles 期刊论文
PHYSICA B-CONDENSED MATTER, 2009, 卷号: 404, 期号: 16, 页码: 2192-2196
Authors:  Zhao Hongsheng;  Chang Aimin;  Wang Yunlan
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Bahfo3  Elastic Properties  Electronic Structures  First-principles Calculations