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Structural e lectronic, elastic properties and phase transitions of Mg 2 Si from first principles calculations

HAI RONG WANG1,2, DECONG LI2, HONGCHAN CHEN1, YONG YANG2, SHUKANG DENG1,* , ZUMING LIU1

Affiliation

  1. Education Ministry Key Laboratory of Renewable Energy Advanced Materials and Manufacturing Technology, Yunnan Normal University, Kunming, Yunnan Province, 650092, P.R. China
  2. College of Optoelectronic Engineering, Yunnan Open University, Kunming, Yunnan Province, 650223, China

Abstract

Structural and electronic prop erties of Mg 2 Si under high pressures are investigated based on density functional theory. The calculations found that Mg 2 Si undergoes two pressure induced phase transitions: anti f luorite→anti cotunnite→Ni 2 In type. The dependence of the elastic properties on pressure in three structures is further analyzed. The band structures show that for the anti fluorite structure that the pressure leads to the change in the energy dispersion of lowest conduction band but the energy dispersion relations of the valence band top hardly be changed. This indicates that the conduction bands for the anti fluorite structure are influenced by the pressure whereas the valence bands are not much affected..

Keywords

Mg2Si, Transition phase, Elastic properties, Electronic structure, First-principle calculations.

Citation

HAI RONG WANG, DECONG LI, HONGCHAN CHEN, YONG YANG, SHUKANG DENG, ZUMING LIU, Structural e lectronic, elastic properties and phase transitions of Mg 2 Si from first principles calculations, Optoelectronics and Advanced Materials - Rapid Communications, 13, 1-2, January-February 2019, pp.116-125 (2019).

Submitted at: April 8, 2018

Accepted at: Feb. 12, 2019