First principles calculations predicting physical properties of iron titanate andproposed ruthenium titanate
Abstract
Oxides with the structure ABO3 are a class of materials known for their ability to include a wide variety of elements within their A and B sites with properties ranging from ferroelectricity andferromagnetism to that of superconductivity. Titanates are a subclass of these materials with the structure MTiO3, where M = metal. We have performed first principles Density Functional Theory (DFT) calculations using the Vienna Ab-initio Simulation Package within the projector augmented wave method (VASP - PAW) on the metal titanates FeTiO3 andRuTiO3. The Generalized Gradient Approximation and Hubbard potential (GGA + U) was used to account for exchange and correlation and screening of on-site coulomb interactions typical of transition metals. To the best of our knowledge, RuTiO3hasn't been studied by any group until now. Preliminary results include structural data, partial and total density of states (PDOS and TDOS), band structure, orbital magnetization, charge density analysis, and electron spin arrangement. With the exception of the unique orbital magnetization, our results of RuTiO3show properties similar to that of the well researched Iron Titanate (FeTiO3), where Iron belongs to the same group as Ruthenium.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2014
- Bibcode:
- 2014APS..MAR.T6002P