Ferromagnetism and structural deformation in monolayer alpha lead oxide induced by N and F doping: New insights from first principles |
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Authors: | Shibghatullah Muhammady Fatimah A. Noor Rena Widita Yudi Darma |
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Affiliation: | 1. Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia;2. Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia Contribution: Data curation, Formal analysis, Writing - review & editing |
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Abstract: | We study the structural, electronic, and magnetic properties of monolayer α-PbO0.875A0.125 (A = N, F), which are calculated using first principles. As a result, N doping induces local ferromagnetism centered at the N2− site, originating from the spin-down N 2p valence states. On the other hand, F doping induces nonmagnetism and induces ab-plane deformation, where F− receives one electron to its nearest-neighboring Pb1.75+ ions. N doping redshifts the bandgap of the undoped system and transforms it to be indirect, while F doping blueshifts the bandgap through the Burstein-Moss effect. The hybridization of Pb 6p and O 2p orbitals is stronger near the A site than that of the crystal structure edge. Our result shows new insights, predicting possible experimental results for future functional device applications. |
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Keywords: | electronic properties first principles magnetic properties structural properties α-PbO |
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