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Article

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

1
Chemistry Coordination/IPISE/PIC, Pio Decimo College, Campus Jabotiana, Aracaju-SE 49027-210, Brazil
2
Research Institute—Instituto de Pesquisa, Tecnologia e Negócios-IPTN, Aracaju-SE 49095000, Brazil
3
Physics Department, Federal University of Sergipe, Campus Universitário, São Cristovão-SE 491000-000, Brazil
4
Lennard-Jones Laboratories, School of Chemical and Physical Sciences, Keele University, Keele, Staffordshire ST5 5BG, UK
*
Author to whom correspondence should be addressed.
Crystals 2020, 10(6), 457; https://doi.org/10.3390/cryst10060457
Received: 10 March 2020 / Revised: 4 May 2020 / Accepted: 6 May 2020 / Published: 1 June 2020
(This article belongs to the Special Issue Recent Progress in Lithium Niobate)
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. View Full-Text
Keywords: lithium niobate; divalent; trivalent; tetravalent; pentavalent and hexavalent doping; computer modelling lithium niobate; divalent; trivalent; tetravalent; pentavalent and hexavalent doping; computer modelling
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MDPI and ACS Style

Araujo, R.M.; dos Santos Mattos, E.F.; Valerio, M.E.G.; Jackson, R.A. Computer Simulation of the Incorporation of V2+, V3+, V4+, V5+ and Mo3+, Mo4+, Mo5+, Mo6+ Dopants in LiNbO3. Crystals 2020, 10, 457. https://doi.org/10.3390/cryst10060457

AMA Style

Araujo RM, dos Santos Mattos EF, Valerio MEG, Jackson RA. Computer Simulation of the Incorporation of V2+, V3+, V4+, V5+ and Mo3+, Mo4+, Mo5+, Mo6+ Dopants in LiNbO3. Crystals. 2020; 10(6):457. https://doi.org/10.3390/cryst10060457

Chicago/Turabian Style

Araujo, Romel M., Emanuel F. dos Santos Mattos, Mário E.G. Valerio, and Robert A. Jackson 2020. "Computer Simulation of the Incorporation of V2+, V3+, V4+, V5+ and Mo3+, Mo4+, Mo5+, Mo6+ Dopants in LiNbO3" Crystals 10, no. 6: 457. https://doi.org/10.3390/cryst10060457

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