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Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.02.010
Abstract: Abstract In this work, we study the structural phase transitions of gallium phosphide (GaP), witha combination of molecular dynamics simulations (MD) and ab initio calculations based on density functional theory (DFT) with vibrational corrections within…
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Keywords:
transitions gallium;
phase transitions;
structural phase;
gallium phosphide ... See more keywords