Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure

doi:10.1088/1674-1056/26/5/056102

Abstract

The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of lithium with sodium under high pressure, using a swarm structure searching techniques combined with first-principles calculations, which identify a thermodynamically stable Li-Na compound adopting an orthorhombic oP8 phase at pressure above 355 GPa. The formation of Li-Na may be a consequence of strong concentration of electrons transfering from the lithium and the sodium atoms into the interstitial sites, which also leads to open a relatively wide band gap for LiNa-oP8. This is substantially different from atoms sharing or exchanging electrons in common compounds and alloys. In addition, lattice-dynamic calculations indicate that LiNa-oP8 remains dynamically stable when pressure decompresses down to 70 GPa.

Keywords: high pressure structure prediction alkali metals

Received: 10 January 2017
Revised: 20 February 2017
Accepted manuscript online:

PACS:	61.50.Nw	(Crystal stoichiometry)
	62.50.-p	(High-pressure effects in solids and liquids)
	82.33.Pt	(Solid state chemistry)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11672274, 11274281, and 11174214), the China Academy of Engineering Physics Research Projects (Grant Nos. 2012A0101001 and 2015B0101005), the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (NSAF) (Grant No. U1430117), and the Fund of National Key Laboratory of Shock Wave and Detonation Physics of China (Grant No. 6142A03010101).

Corresponding Authors: Hua-Yun Geng, Xiang-Rong Chen, Qiang Wu
E-mail: s102genghy@caep.cn;xrchen@scu.edu.cn;wuqianglsd@163.com

Cite this article:

Yang-Mei Chen(陈杨梅), Hua-Yun Geng(耿华运), Xiao-Zhen Yan(颜小珍), Zi-Wei Wang(王紫薇), Xiang-Rong Chen(陈向荣), Qiang Wu(吴强) Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure 2017 Chin. Phys. B 26 056102

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Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure

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