Negative linear compressibility and unusual dynamic behavior of NaB3

Xin-Ling He, Shu-Ning Pan, Yue Chen, Xiao-Ji Weng, Zifan Wang, Dongli Yu, Xiao Dong, Jian Sun, Yongjun Tian, and Xiang-Feng Zhou
Phys. Rev. Materials 5, 035002 – Published 2 March 2021
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Abstract

First-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at 16 GPa, accompanied by a counterintuitive lattice expansion along the crystallographic a axis. This unusual compression behavior is identified as negative linear compressibility (NLC), which is dominantly attributed to the symmetry breaking of the boron framework. Meanwhile, the P4/mbm and Pbam phases form superionic conductors after undergoing a peculiar swap state at high temperature. Specifically, under “warm” conditions the Na cation pairs exhibit a rare local exchange (rotation) behavior, which may be originated from the asymmetric energy barriers of different diffusion paths. The study of the NaB3 compound sheds light on a material with a combination of NLC and ion transportation at extreme conditions.

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  • Received 28 September 2020
  • Revised 27 January 2021
  • Accepted 22 February 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.035002

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Xin-Ling He1, Shu-Ning Pan2, Yue Chen3,4, Xiao-Ji Weng1, Zifan Wang1, Dongli Yu5, Xiao Dong1,*, Jian Sun2,†, Yongjun Tian5, and Xiang-Feng Zhou1,5,‡

  • 1Key Laboratory of Weak-Light Nonlinear Photonics and School of Physics, Nankai University, Tianjin 300071, China
  • 2National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China
  • 3Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China
  • 4HKU Zhejiang Institute of Research and Innovation, 1623 Dayuan Road, Lin An 311305, China
  • 5Center for High Pressure Science, State Key Laboratory of Metastable Materials Science and Technology, School of Science, Yanshan University, Qinhuangdao 066004, China

  • *xiao.dong@nankai.edu.cn
  • jiansun@nju.edu.cn
  • xfzhou@nankai.edu.cn

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Issue

Vol. 5, Iss. 3 — March 2021

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