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Electronic and magnetic properties of new half-metallic ferromagnetic rutile Ti1–x–yVxNiyO2 (x = y = 6.25%): A first-principles study
Muhammady S.a, Kurniawan Y.a, Rusydi A.b, Darma Y.a
a Quantum Semiconductor and Devices Lab., Department of Physics, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b NUSNNI-NanoCore, Department of Physics, National University of Singapore, 117411, Singapore
[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]© 2018 Elsevier LtdWe report electronic and magnetic properties of the new half-metallic ferromagnetic co-doped system of rutile Ti1–x–yVxNiyO2 (x = y = 6.25%). The semiconductor ferromagnetic doped system of rutile Ti1–xVxO2 (x = 6.25%) system is revisited as the reference. The plane-wave GGA + U method was used after choosing U at Ti 3d site in the fully-optimized rutile TiO2. The co-doped system exhibits the total magnetic moment of 1.41 μB/Ni atom localized at the V and Ni sites which is significantly higher than that of the doped system. Interestingly, the local ferrimagnetism centered at the cations of V4+ and Ni3+ is found with the minor contribution from their nearest-neighboring O2− ions bound via the p-d hybridization. The Ni3+ ion induces the half-metallic behavior by introducing spin-up hole O 2p states above the Fermi energy level. Finally, the GGA + U provides accurate energy positions of sub-V 3d and Ni 3d states under the elongation Jahn-Teller distortion at the VO6 and NiO6 octahedra. Our result shows the significant effect of Ni3+ ion in modifying the electronic and magnetic properties of the rutile Ti1–xVxO2 system. This study presents the essentials properties which can be a guide for experiments.[/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]Doped systems,Electronic and magnetic properties,Energy position,First-principles study,Half-metallic,Half-metallic behavior,Plane wave,Rutile TiO2[/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,Half-metallic ferromagnetic,Magnetic properties,Rutile TiO2[/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 supported by Ministry of Research, Technology, and Higher Education of Republic of Indonesia through Penelitian Dasar Unggulan Perguruan Tinggi (PDUPT) program 2018 ( 532w/l1.C01/PL/2018 ), Hibah Kompetensi Kemenristekdikti 2018 , P3MI research program 2018 ( 1275G/l1.C01/PL/2018 ), and Riset KK ITB 2018 ( 324f/l1.C01/PL/2018 ). S. M. thanks to WCU 2018 Postdoctoral program at Institut Teknologi Bandung. The authors also acknowledge Advanced Computing Laboratory, Department of Physics, Institut Teknologi Bandung, Indonesia for providing technical support and calculation facilities.[/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/10.1016/j.jpcs.2018.10.005[/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]