Article ID Journal Published Year Pages File Type
5375698 Chemical Physics 2008 5 Pages PDF
Abstract
For the recently synthesized post-perovskite (PPV) CaPtO3 we investigate the electronic band structure properties in connection with hypothetical perovskite PV-CaPtO3 within density functional theory using pseudo-potential and all electron methods. Both systems are found insulating in agreement with a tetravalent Pt(IV) low spin d6 state. The equilibrium values of the volume and energy point to a stabilization of the PPV versus PV oxide with a smaller volume in agreement with other homologue systems within Earth lower mantle such as PPV-MgSiO3. This is also addressed from the analysis of the chemical bonding focusing on the change of the Pt-O bonding upon going from PV and PPV systems whereby the covalent Pt-O bonds are differentiated and reinforced within PPV system with respect to PV.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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