Computer Simulation of the Incorporation of V<sup>2+</sup>, V<sup>3+</sup>, V<sup>4+</sup>, V<sup>5+</sup> and Mo<sup>3+</sup>, Mo<sup>4+</sup>, Mo<sup>5+</sup>, Mo<sup>6+</sup> Dopants in LiNbO<sub>3</sub>
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
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.
