Computer Simulation of the Incorporation of V2+, V3+, V4+, V5+ and Mo3+, Mo4+, Mo5+, Mo6+ Dopants in LiNbO3

Romel Menezes Araujo; Emanuel Felipe dos Santos Mattos; Mário Ernesto Giroldo Valerio; Robert A. Jackson

doi:10.3390/cryst10060457

Crystals (Jun 2020)

Computer Simulation of the Incorporation of V2+, V3+, V4+, V5+ and Mo3+, Mo4+, Mo5+, Mo6+ Dopants in LiNbO3

Romel Menezes Araujo,
Emanuel Felipe dos Santos Mattos,
Mário Ernesto Giroldo Valerio,
Robert A. Jackson

Affiliations

Romel Menezes Araujo: Chemistry Coordination/IPISE/PIC, Pio Decimo College, Campus Jabotiana, Aracaju-SE 49027-210, Brazil
Emanuel Felipe dos Santos Mattos: Chemistry Coordination/IPISE/PIC, Pio Decimo College, Campus Jabotiana, Aracaju-SE 49027-210, Brazil
Mário Ernesto Giroldo Valerio: Physics Department, Federal University of Sergipe, Campus Universitário, São Cristovão-SE 491000-000, Brazil
Robert A. Jackson: Lennard-Jones Laboratories, School of Chemical and Physical Sciences, Keele University, Keele, Staffordshire ST5 5BG, UK

DOI: https://doi.org/10.3390/cryst10060457
Journal volume & issue: Vol. 10, no. 6
p. 457

Abstract

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The doping of LiNbO3 with V2+, V3+, V4+ and V5+ as well as Mo3+, Mo4+, Mo5+ and Mo6+ ions is of interest in enhancing its photorefractive properties. In this paper, possible incorporation mechanisms for these ions in LiNbO3 are modelled, using a new set of interaction potentials fitted to the oxides VO, V2O3, VO2, V2O5 and to LiMoO2, Li2MoO3, LiMoO3, Li2MoO4.

Published in Crystals

ISSN: 2073-4352 (Online)
Publisher: MDPI AG
Country of publisher: Switzerland
LCC subjects: Science: Chemistry: Crystallography
Website: http://www.mdpi.com/journal/crystals/

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