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Full potential calculation of structural, elastic and electronic properties of BaZrO 3 and SrZrO 3
Author(s) -
Terki R.,
Feraoun H.,
Bertrand G.,
Aourag H.
Publication year - 2005
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.200402142
Subject(s) - bulk modulus , materials science , lattice constant , electronic structure , ionic bonding , ab initio , plane wave , ground state , ab initio quantum chemistry methods , elastic modulus , density functional theory , condensed matter physics , computational chemistry , chemistry , atomic physics , ion , composite material , diffraction , physics , molecule , quantum mechanics , organic chemistry
Ab initio calculations have been performed on the structural and electronic properties of perovskite‐type compounds BaZrO 3 and SrZrO 3 ceramics. The Kohn–Sham equations were solved by applying the full‐potential linearized augmented‐plane‐wave (FP‐LAPW) method. In this approach, the generalized gradient approximation was used for the exchange‐correlation potential. The ground state properties such as lattice parameter, elastic constants, bulk modulus and its pressure derivative were calculated and the results are compared with previous calculations and experimental data when available. The SrZrO 3 perovskite should exhibit higher hardness and stiffness than BaZrO 3 . Furthermore, the electronic structure calculations show that these materials are weakly ionic and exhibit indirect and wide band gaps, which are typical of insulators. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)