Rh-based Double Perovskites with Unusual Properties: A computer prediction
ORAL
Abstract
Using a combination of computational tools involving genetic algorithm, denisty functional theory and finite temperature Monte Carlo simulation, we make prediction on yet-to-be synthesized Rh-based double perovskites with novel properties.
Interestingly while some of the predicted compounds show half-metallic ferromagnetic behavior, the rest show rare antiferromagnetic metallic properties. This makes this series of compounds a promising class of magnetic materials
which need to be synthesized and investigated further.
Interestingly while some of the predicted compounds show half-metallic ferromagnetic behavior, the rest show rare antiferromagnetic metallic properties. This makes this series of compounds a promising class of magnetic materials
which need to be synthesized and investigated further.
*The authors acknowledge the computational resources created through funding of Nano-mission of Department of Science and Technology, India.
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Presenters
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Tanusri Saha-Dasgupta
- Indian Association for the Cultivation of Science