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Title: New Possible Structure of Silicide Mg{sub 2}Si under Pressure

Abstract

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg{sub 2}Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

Authors:
 [1]
  1. Russian Academy of Sciences, Institute of Automation and Control Processes, Far East Branch (Russian Federation)
Publication Date:
OSTI Identifier:
22771127
Resource Type:
Journal Article
Journal Name:
Physics of the Solid State
Additional Journal Information:
Journal Volume: 60; Journal Issue: 5; Other Information: Copyright (c) 2018 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7834
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; HEXAGONAL LATTICES; LATTICE PARAMETERS; MAGNESIUM SILICIDES; ORTHORHOMBIC LATTICES; PRESSURE RANGE GIGA PA; SYMMETRY

Citation Formats

Luniakov, Yu. V., E-mail: luniakov@mail.ru. New Possible Structure of Silicide Mg{sub 2}Si under Pressure. United States: N. p., 2018. Web. doi:10.1134/S1063783418050189.
Luniakov, Yu. V., E-mail: luniakov@mail.ru. New Possible Structure of Silicide Mg{sub 2}Si under Pressure. United States. doi:10.1134/S1063783418050189.
Luniakov, Yu. V., E-mail: luniakov@mail.ru. Tue . "New Possible Structure of Silicide Mg{sub 2}Si under Pressure". United States. doi:10.1134/S1063783418050189.
@article{osti_22771127,
title = {New Possible Structure of Silicide Mg{sub 2}Si under Pressure},
author = {Luniakov, Yu. V., E-mail: luniakov@mail.ru},
abstractNote = {As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg{sub 2}Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.},
doi = {10.1134/S1063783418050189},
journal = {Physics of the Solid State},
issn = {1063-7834},
number = 5,
volume = 60,
place = {United States},
year = {2018},
month = {5}
}