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First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure

✍ Scribed by Qiong Wu,Chunhong Yang,Yong Pan,Fang Xiang,Zhichao Liu…


Book ID
126346787
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
801 KB
Volume
19
Category
Article
ISSN
1610-2940

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First-principles study of the structural
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The structural, elastic, electronic, optical and thermodynamic properties of the perovskite chloride CsCdCl 3 were investigated using the pseudo-potential plane wave (PP-PW) within the Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA). The computed lattice parameter agre