Open AccessНовая возможная структура силицида Mg-=SUB=-2-=/SUB=-Si под давлением
Author(s) -
Ю.В. Луняков
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.05.45778.243
Subject(s) - lattice (music) , silicide , density functional theory , symmetry (geometry) , crystal structure , materials science , condensed matter physics , statistical physics , mathematics , crystallography , physics , silicon , chemistry , geometry , quantum mechanics , metallurgy , acoustics
AbstractAs a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg_2Si 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.