Title
Structural, Electronic, Magnetic, and Hyperfine Properties of V-doped SnO<inf>2</inf>(Sn<inf>1- x</inf>V<inf>x</inf>O<inf>2</inf>, x: 0, 0.042, 0.084, and 0.125). A DFT-Based Study
Date Issued
03 June 2021
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad Nacional de la Plata
Publisher(s)
American Chemical Society
Abstract
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.
Start page
11702
End page
11713
Volume
125
Issue
21
Language
English
OCDE Knowledge area
QuĂmica fĂsica
FĂsica de partĂculas, Campos de la FĂsica
Scopus EID
2-s2.0-85108263542
Source
Journal of Physical Chemistry C
ISSN of the container
19327447
Sponsor(s)
This research was partially supported by the CONICET (grant no. PIP 0039-2017), UNLP (grants no. 11/X845 and X806/18), “Proyecto Acelerado de Cálculo 2017”, Red Nacional de Computación de Alto Desempeño (SNCAD-MINCyT)—HPC Cluster, Rosario, Argentina and Proyecto IPAC 2019—Supercomputadora TUPAC, Centro de Simulación Computacional para Aplicaciones Tecnológicas CSC-CONICET, SNCAD-MINCyT, Argentina. The authors dedicate this work to the memory of Profs. Graciela Punte and Angel de Paoli, who recently passed away.
Sources of information:
Directorio de ProducciĂłn CientĂfica
Scopus