Elastic, dynamical, and electronic properties of LiHg and Li<sub>3</sub>Hg: First-principles study

doi:10.1007/s11467-017-0723-5

Front. Phys.

2018, Vol. 13

Issue (2) : 137102 https://doi.org/10.1007/s11467-017-0723-5

RESEARCH ARTICLE

Elastic, dynamical, and electronic properties of LiHg and Li₃Hg: First-principles study

Yan Wang (王研), Chun-Mei Hao (郝春梅), Hong-Mei Huang (黄红梅)(

), Yan-Ling Li (李延龄)

School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China

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Abstract

The elastic, dynamical, and electronic properties of cubic LiHg and Li₃Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li₃Hg. Both LiHg and Li₃Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li₃Hg, respectively. The calculated phonon frequency of the T₂_g mode in Li₃Hg is 326.8 cm⁻¹. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.

Keywords Li-Hg alloys elastic property phonon spectrum electronic structure

Corresponding Author(s): Hong-Mei Huang (黄红梅)

Issue Date: 30 October 2017

Cite this article:

Yan Wang (王研),Chun-Mei Hao (郝春梅),Hong-Mei Huang (黄红梅), et al. Elastic, dynamical, and electronic properties of LiHg and Li₃Hg: First-principles study[J]. Front. Phys. , 2018, 13(2): 137102.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-017-0723-5
https://academic.hep.com.cn/fop/EN/Y2018/V13/I2/137102

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