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Ferromagnetism and structural deformation in monolayer alpha lead oxide induced by N and F doping: New insights from first principles
Muhammady S.a, Noor F.A.a, Widita R.a, Darma Y.a
a Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2020 Wiley Periodicals LLC.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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Blueshifts,Burstein-Moss effects,First principles,Functional devices,Plane deformation,Structural deformation,Undoped systems,Valence state[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]electronic properties,first principles,magnetic properties,structural properties,α-PbO[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][{‘$’: ‘This work was partly supported by the Ministry of Research and Technology (MORT)/The National Agency for Research and Innovation (NARI) of the Republic of Indonesia 2020 and ITB 2019 research programs. S. M. acknowledges the Insentif In-house Postdoctoral program 2020 of WCU-Institut Teknologi Bandung.’}, {‘$’: ‘Insentif In‐house Postdoctoral program 2020 of WCU‐Institut Teknologi Bandung; Institut Teknologi Bandung 2019 Research Program; the Ministry of Research and Technology (MORT) / The National Agency for Research and Innovation (NARI) of the Republic of Indonesia 2020 research program Funding information’}, {‘$’: ‘This work was partly supported by the Ministry of Research and Technology (MORT)/The National Agency for Research and Innovation (NARI) of the Republic of Indonesia 2020 and ITB 2019 research programs. S. M. acknowledges the Insentif In‐house Postdoctoral program 2020 of WCU‐Institut Teknologi Bandung.’}][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1002/qua.26268[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]