Ground state structure of BaZrO3: a comparative first-principles study
MetadataShow full item record
First-principles calculations, based on density-functional theory, are exploited to investigate the nature of the ground-state structure of barium zirconate. The experimentally observed simple-cubic structure is found to be dynamically unstable against an antiferrodistortive transformation. This instability manifests itself through imaginary frequency modes along the whole R-M edge of the Brillouin zone. The computations predict an orthorhombic crystal structure of the material, only slightly distorted from the cubic lattice, with an eight times larger unit cell and alternate ZrO6 octahedra slightly rotated in opposite directions around the Cartesian axes. The apparent disagreement with some of the previous first-principles results regarding the nature of the ground-state structure is considered in detail. The neglect of the barium 5s2 and 5p6 electrons in the valence configuration of Ba is found to be responsible for the previously reported erroneous results.
Copyright ©2009 The American Physical Society
The Journal's website is available at: http://prb.aps.org/
Showing items related by title, author, creator and subject.
Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experimentsPaglia, Gianluca (2004)Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including ...
Whitworth, Anne; Webster, J.; Howard, D. (2015)Background: Verb difficulties in aphasia often co-occur with difficulties specifying argument structure of the sentence. Recent exploration of verb and argument structure deficits has shown dissociations between lexical ...
Dentith, M.; Backhouse, J.; Featherstone, Will; Koeberl, C.; Bevan, A. (1999)An enigmatic buried structure, located in Mesozoic sedimentary rocks in the Perth Basin, Western Australia, was discovered in 1990 by Ampol Exploration. The basin-like Yallalie structure (centred on 30 26' 40.3'' S, 115 ...