title: Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis.
abstract: The family of metal thiophosphates is an important but long-ignored compound system of the nonlinear optical (NLO) materials with desirable properties for the mid-infrared (mid-IR) coherent light generation. In the present work, the mid-IR NLO capabilities of metal thiophosphate crystals are systematically investigated based on their structure-property relationship. The linear and nonlinear optical properties of these crystals are predicted and analyzed using the first-principles calculations. In particular, several metal thiophosphate compounds are highlighted to exhibit good mid-IR NLO performances, as supported by the primary experimental results. These candidates would greatly promote the development of the mid-IR NLO functional materials.
authors.affiliation: Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, PR China.|University of Chinese Academy of Sciences , Beijing 100190, PR China.
authors.forename: Lei
authors.initials: L
authors.lastname: Kang
authors.affiliation: Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, PR China.|University of Chinese Academy of Sciences , Beijing 100190, PR China.
authors.forename: Molin
authors.initials: M
authors.lastname: Zhou
authors.affiliation: Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, PR China.
authors.forename: Jiyong
authors.initials: J
authors.lastname: Yao
authors.affiliation: Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, PR China.
authors.forename: Zheshuai
authors.initials: Z
authors.lastname: Lin
authors.affiliation: Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, PR China.
authors.forename: Yicheng
authors.initials: Y
authors.lastname: Wu
authors.affiliation: Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190, PR China.
authors.forename: Chuangtian
authors.initials: C
authors.lastname: Chen