Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study

Ab initio electronic structure calculations were performed to study the effect of V-doping on the structural, electronic, and magnetic properties of tin dioxide (Sn₁₋ₓVₓO₂, x: 0.042−0.125). Calculations have been performed using pseudopotentials and plane-wave and full potential linearized augmented...

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Autores principales:	Medina Chanduví, Hugo Harold, Mudarra Navarro, Azucena Marisol, Bilovol, Vitaliy, Errico, Leonardo Antonio, Gil Rebaza, Arles Víctor
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2021
Materias:	Física Química chemical calculations electrical conductivity energy impurities oxidation state
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/162186
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-162186
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spelling	I19-R120-10915-1621862024-02-01T20:09:24Z http://sedici.unlp.edu.ar/handle/10915/162186 Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study Medina Chanduví, Hugo Harold Mudarra Navarro, Azucena Marisol Bilovol, Vitaliy Errico, Leonardo Antonio Gil Rebaza, Arles Víctor 2021 2024-02-01T17:49:10Z en Física Química chemical calculations electrical conductivity energy impurities oxidation state Ab initio electronic structure calculations were performed to study the effect of V-doping on the structural, electronic, and magnetic properties of tin dioxide (Sn₁₋ₓVₓO₂, x: 0.042−0.125). Calculations have been performed using pseudopotentials and plane-wave and full potential linearized augmented plane-wave methods. State-of-the-art Heyd−Scuseria−Ernzerhof (HSE06) exchange−correlation hybrid functional and the Tran−Blaha-modified Becke−Johnson (TB-mBJ) exchange potential were employed. Our calculations showed that V⁴⁺ substitutionally replaces Sn⁴⁺ ions inducing a reduction of the volume cell of SnO₂ and shortening of the metal−oxygen nearest neighbor bond lengths. Spin polarization at the V sites is predicted. Our results indicate that the magnetic ground state of the resulting system is paramagnetic. TB-mBJ and HSE06 accurately describe the experimentally reported dependence of the band gap with x. Our theoretical results for the hyperfine parameters at the Sn sites are in excellent agreement with Mössbauer experiments. Hyperfine parameters at the V sites are also presented. Facultad de Ciencias Exactas Instituto de Física La Plata Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf 11702-11713
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Física Química chemical calculations electrical conductivity energy impurities oxidation state
spellingShingle	Física Química chemical calculations electrical conductivity energy impurities oxidation state Medina Chanduví, Hugo Harold Mudarra Navarro, Azucena Marisol Bilovol, Vitaliy Errico, Leonardo Antonio Gil Rebaza, Arles Víctor Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study
topic_facet	Física Química chemical calculations electrical conductivity energy impurities oxidation state
description	Ab initio electronic structure calculations were performed to study the effect of V-doping on the structural, electronic, and magnetic properties of tin dioxide (Sn₁₋ₓVₓO₂, x: 0.042−0.125). Calculations have been performed using pseudopotentials and plane-wave and full potential linearized augmented plane-wave methods. State-of-the-art Heyd−Scuseria−Ernzerhof (HSE06) exchange−correlation hybrid functional and the Tran−Blaha-modified Becke−Johnson (TB-mBJ) exchange potential were employed. Our calculations showed that V⁴⁺ substitutionally replaces Sn⁴⁺ ions inducing a reduction of the volume cell of SnO₂ and shortening of the metal−oxygen nearest neighbor bond lengths. Spin polarization at the V sites is predicted. Our results indicate that the magnetic ground state of the resulting system is paramagnetic. TB-mBJ and HSE06 accurately describe the experimentally reported dependence of the band gap with x. Our theoretical results for the hyperfine parameters at the Sn sites are in excellent agreement with Mössbauer experiments. Hyperfine parameters at the V sites are also presented.
format	Articulo Articulo
author	Medina Chanduví, Hugo Harold Mudarra Navarro, Azucena Marisol Bilovol, Vitaliy Errico, Leonardo Antonio Gil Rebaza, Arles Víctor
author_facet	Medina Chanduví, Hugo Harold Mudarra Navarro, Azucena Marisol Bilovol, Vitaliy Errico, Leonardo Antonio Gil Rebaza, Arles Víctor
author_sort	Medina Chanduví, Hugo Harold
title	Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study
title_short	Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study
title_full	Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study
title_fullStr	Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study
title_full_unstemmed	Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study
title_sort	structural, electronic, magnetic, and hyperfine properties of v‑doped sno₂ (sn₁₋ₓvₓo₂, x: 0, 0.042, 0.084, and 0.125) : a dft-based study
publishDate	2021
url	http://sedici.unlp.edu.ar/handle/10915/162186
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Structural, Electronic, Magnetic, and Hyperfine Properties of V‑doped SnO₂ (Sn₁₋ₓVₓO₂, x: 0, 0.042, 0.084, and 0.125) : A DFT-Based Study

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