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Influence of the exchange and correlation functional on the structure of amorphous Ge 2 Sb 2 Te 5
Author(s) -
Caravati Sebastiano,
Bernasconi Marco
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451441
Subject(s) - amorphous solid , molecular dynamics , density functional theory , tetrahedron , phase (matter) , materials science , atom (system on chip) , work (physics) , physics , thermodynamics , statistical physics , computational chemistry , chemistry , crystallography , quantum mechanics , computer science , embedded system
Models of the amorphous phase of Ge2 Sb2 Te5 have been generated by density functional molecular dynamics simulations with the Becke–Lee–Yang–Parr (BLYP) exchange–correlation functional. Four independent 459‐atom models have been used to improve the statistical analysis of the structural properties with respect to previous work by Kim et al. [J. Appl. Phys. 113 , 134302 (2013)]. Structural, electronic, and vibrational properties of the BLYP models turn out to be very similar to those generated previously with the Perdew–Burke–Ernzerhof (PBE) functional mostly used in the simulations of phase change compounds. Only a very marginal increase in the fraction of tetrahedra is observed in the BLYP models.