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HomeSolid State PhenomenaSolid State Phenomena Vol. 247Mg2Si under Pressure: DFT Evolutionary Search...

Mg₂Si under Pressure: DFT Evolutionary Search Results

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Abstract:

Using density function theory (DFT), evolutionary simulations for crystal structure prediction, the most stable compositions of Mg₂Si in the pressure range 0–30 GPa were obtained. The DFT results reproduce experimentally observed pressure-induced phase transitions and predict a new high-pressure structure Cmcm (space group 63).

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Solid State Phenomena (Volume 247)

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9-16

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https://doi.org/10.4028/www.scientific.net/SSP.247.9

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Online since:

March 2016

Authors:

Yuri V. Luniakov*

Keywords:

Crystal Structure Prediction, Density Functional Theory, Evolutionary Algorithm, High Pressure, Phase Transition, Semiconductors

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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