High-pressure polymorphs of LiPN<sub>2</sub>: A first-principles study

doi:10.1007/s11467-018-0774-2

Front. Phys.

2018, Vol. 13

Issue (5) : 136104 https://doi.org/10.1007/s11467-018-0774-2

RESEARCH ARTICLE

High-pressure polymorphs of LiPN₂: A first-principles study

Jian Lv¹, Xin Yang², Dan Xu²(

), Yu-Xin Huang³, Hong-Bo Wang²(

), Hui Wang²

¹. College of Materials Science and Engineering, Jilin University, Changchun 130012, China
². State Key Lab of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
³. College of Basic Science, Changchun University of Technology, Changchun 130012, China

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Abstract

In this work, high-pressure phase behavior of LiPN₂ within 0–300 GPa was studied by using an unbiased structure searching method in combination with first-principles calculations. Three pressureinduced phase transitions were predicted, as tI16→hR4→cF64→oP8 at 44, 136, and 259 GPa, respectively. The six-fold coordination environments were found for all high-pressure polymorphs, which are substantially different from the four-fold coordination environments observed in the tI16 structure. The hR4 and cF64 structures consist of close-packed PN₆ and LiN₆ octahedra connected by edge-sharing, whereas the oP8 structure is built up from edge- and face-sharing PN₆ and LiN₆ octahedra with N lying in the center of the trigonal prisms. The electronic structure analysis reveals that LiPN₂ is a semiconductor within the pressure range studied and P-N and Li-N bonds are covalent and ionic, respectively. The results obtained are expected to provide insight and guidance for future experiments on LiPN₂ and other alkali metal nitridophosphates.

Keywords lithium nitridophosphates phase transition high pressure first principles

Corresponding Author(s): Dan Xu,Hong-Bo Wang

Issue Date: 24 April 2018

Cite this article:

Jian Lv,Xin Yang,Dan Xu, et al. High-pressure polymorphs of LiPN₂: A first-principles study[J]. Front. Phys. , 2018, 13(5): 136104.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0774-2
https://academic.hep.com.cn/fop/EN/Y2018/V13/I5/136104

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