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First‐principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr 0.50 Ti 0.50 )O 3
Author(s) -
Marton P.,
Elsässer C.
Publication year - 2011
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.201046598
Subject(s) - tetragonal crystal system , monoclinic crystal system , ferroelectricity , materials science , density functional theory , perovskite (structure) , condensed matter physics , phase (matter) , crystallography , crystal structure , computational chemistry , chemistry , physics , dielectric , quantum mechanics , optoelectronics
Abstract Structural and elastic properties of Pb(Zr 0.50 Ti 0.50 )O 3 are determined in the tetragonal ferroelectric phase using first‐principles density functional theory in the local‐density approximation. Three ordered arrangements of PZT are considered and compared with a homogeneously disordered model of PZT treated in the virtual‐crystal approximation. The ground states of some of these model PZT structures are found to be monoclinic; others, including the energetically most stable structure, are tetragonal.