Optoelectronics and Magnetic properties calculation of RE2MnNiO6 (RE=La-Lu,Y) using Density Functional Theory
Summary
arXiv:2606.02760v1 Announce Type: new Abstract: RE2NiMnO6 (RE = La-Lu) family of ordered double-perovskite oxides hosts a corner-sharing network of alternating NiO6 and MnO6 octahedra whose electronic and magnetic ground states are systematically governed by the A-site ionic radius through the lanthanide contraction. The strong localisation of RE 4f electrons poses a fundamental challenge to density-functional treatments, yet the hybridisation between 4f and neighbouring 5d (RE) or 3d (Ni, Mn) states is central to the origin of exchange interactions and optoelectronic response across the series. We present a comprehensive first-principles study of the electronic structure, lattice dynamics, and optical properties of representative RE2NiMnO6 compounds within the DFT+U framework.
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Key Facts
- SectorSemiconductors
- Market—
- ImpactMedium (50/100)
- SignalResearch