Journal
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
Volume 28, Issue 27, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217979214300187
Keywords
First-principles; nonlinear optical property; structure-property relationship
Funding
- National Natural Science Foundation of China [11174297, 11474292]
- National Basic Research Project of China [2011CB922204]
- Foundation of the Director of Technical Institute of Physics and Chemistry, CAS
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Nonlinear optical (NLO) crystals are very important optoelectronic functional materials and their developments have significantly contributed to the progress of laser science and technology for decades. In order to explore new NLO crystals with superior performances, it is greatly desirable to understand the intrinsic relationship between the macroscopic optical properties and microscopic structural features in crystals. In this paper, the applications of density functional theory (DFT) method to the elucidation of the structure-property relationship and to the exploration on novel NLO materials in the ultraviolet and infrared spectrum regions are reviewed. The great success in the linear and NLO property predictions has been achieved using the first-principles computational simulations, and the mechanism understanding obtained by various analysis tools can give substantial guidance to the search and design of new NLO crystals.
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