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High-pressure phase transitions of Mg2Ge and Mg2Sn: First-principles calculations |
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| Authors: | Fei Yu Jiu-Xun Sun Tai-Hong Chen |
| Affiliation: | a Department of Applied Physics, University of Electronic Science and Technology, Chengdu 610054, People''s Republic of China b College of Physics and Electronic Information, China West Normal University, Nanchong 637002, People''s Republic of China c Laboratory for Shockwave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, People''s Republic of China |
| Abstract: | Phase transitions of the anti-fluorite compounds Mg2Ge and Mg2Sn under high pressure were investigated using the first-principles plane-wave method within the pseudopotential and generalized gradient approximations. The calculated results show that Mg2Ge and Mg2Sn undergo two first-order phase transitions at high pressure and the sequence of the pressure-induced phase transitions is from the anti-fluorite to the anti-cotunnite, and then to the Ni2In-type structure. The high pressure behaviors of Mg2Ge and Mg2Sn are similar to Mg2Si and the isostructural alkali-metal oxide Li2O. Moreover, the electronic and optical properties of both the anti-fluorite and the high-pressure phases are presented. |
| Keywords: | Density functional theory High pressure Phase transition |
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