Theoretical insight on structure, electronic, and optical properties of two d
0–d
10 electron transition-metal oxyhalides SHG materials
Jinyu Hu,
Jiamei Zhang,
Huiyan Zhao
et al.
Abstract:Materials containing mixed anions, particularly, oxyhalides containing asymmetric functional building units, may lead to the discovery of excellent nonlinear optical (NLO) materials. In the present work, the geometric structure, mechanical properties, electronic structure and optical properties of two d
0–d
10 electron transition-metal oxyhalides Cs2CdV2O6Cl2 and Cs3CdV4O12Br have been systematically determined based on density functional theory. The asymmetric functional bu… Show more
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