*Article* **Computer Simulation of the Incorporation of V2**<sup>+</sup>**, V3**<sup>+</sup>**, V4**<sup>+</sup>**, V5**<sup>+</sup> **and Mo3**+**, Mo4**+**, Mo5**<sup>+</sup>**, Mo6**<sup>+</sup> **Dopants in LiNbO3**

**Romel Menezes Araujo 1,2, Emanuel Felipe dos Santos Mattos 1, Mário Ernesto Giroldo Valerio <sup>3</sup> and Robert A. Jackson 4,\***


Received: 10 March 2020; Accepted: 6 May 2020; Published: 1 June 2020

**Abstract:** The doping of LiNbO3 with V2<sup>+</sup>, V3<sup>+</sup>, V4<sup>+</sup> and V5<sup>+</sup> as well as Mo3<sup>+</sup>, Mo4<sup>+</sup>, Mo5<sup>+</sup> and Mo6<sup>+</sup> 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.

**Keywords:** lithium niobate; divalent; trivalent; tetravalent; pentavalent and hexavalent doping; computer modelling
