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DFT LCAO and plane wave calculations of SrZrO 3
Author(s) -
Evarestov R. A.,
Bandura A. V.,
Alexandrov V. E.,
Kotomin E. A.
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.200409085
Subject(s) - linear combination of atomic orbitals , chemistry , density functional theory , electronic structure , diffraction , neutron diffraction , plane wave , materials science , computational chemistry , molecular physics , crystallography , crystal structure , physics , basis set , optics
The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO 3 phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO 3 phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)