title: Li3AlSiO5: the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure.
abstract: Deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals play a crucial role in modern laser frequency conversion technology. Traditionally, the exploration of deep-UV NLO crystals is mainly focused on borates, while, the use of phosphates recently opened up a novel and promising non-boron pathway for designing new deep-UV NLO crystals. Extending this pathway to aluminosilicates led to the discovery of Li3AlSiO5, the first NLO crystal in this system. It crystallizes in the polar space group Pna21 (no. 33) with a quaternary diamond-like structure composed of LiO4, AlO4 and SiO4 tetrahedral groups. The compound exhibits a deep-UV cut-off edge below 190 nm and is phase matchable with moderate powder second harmonic generation (SHG) intensity (0.8KH2PO4). The band gap calculated using PBE0 is 7.29 eV, indicating that the cut-off edge of the Li3AlSiO5 crystal can be down to 170 nm. In addition, the compound is nonhygroscopic and thermally stable up to ∼1472 K. These results suggest that Li3AlSiO5 is a potential deep-UV NLO crystal. First-principles studies were performed to elucidate the structure-property relationship of Li3AlSiO5.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Xinglong
authors.initials: X
authors.lastname: Chen
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Fangfang
authors.initials: F
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Lili
authors.initials: L
authors.lastname: Liu
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Bing-Hua
authors.initials: BH
authors.lastname: Lei
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Dong
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn and Xinjiang Products Quality Supervision & Inspection Institute of Technology, Urumqi 830011, China.
authors.forename: Hongyi
authors.initials: H
authors.lastname: Li
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, No. 40-1, South Beijing Road, Urumqi 830011, China. ffzhang@ms.xjb.ac.cn zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan