All Outputs (36)

Defects and Spectroscopic Investigation of Eu3+ Doping in MgGa2O4 (2024)
Journal Article

Atomistic simulation is performed to study the defect properties and spectroscopy in the MgGa2O4 structure. The calculations indicate that the most favorable type of intrinsic defect is generated by the cation antisite defect, in which there is an ex... Read More about Defects and Spectroscopic Investigation of Eu3+ Doping in MgGa2O4.

Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study (2022)
Journal Article

The objective of the present work is to investigate the possibilities for extrinsic defects in the three cadmium silicate matrices, CdSiO3, Cd2SiO4 and Cd3SiO5 and understand the final geometry of the most energetically favourable defects, which are... Read More about Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study.

Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach (2022)
Journal Article

Lanthanide-doped MgB4O7 is a potential dosimetric material due to its thermoluminescence (TL) and optically stimulated luminescence (OSL) properties. These properties have been largely reported, but there are few theoretical studies dedicated to unde... Read More about Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach.

Computer modelling of RbCdF3: Structural and mechanical properties under high pressure, defect disorder and spectroscopic study (2022)
Journal Article

In this work, a series of structural and physical properties of the RbCdF3 compound were investigated using atomistic simulation. The effect of hydrostatic pressure on structural and mechanical properties was investigated from 2 to 44 ​GPa and no pha... Read More about Computer modelling of RbCdF3: Structural and mechanical properties under high pressure, defect disorder and spectroscopic study.

An atomistic modelling investigation of the defect chemistry of SrTiO3 and its Ruddlesden-Popper phases, Srn+1TinO3n+1 (n=1-3) (2021)
Journal Article

Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors (2021)
Journal Article

Computational and experimental methodology is employed to study optical properties in Eu-doped BaAl2O4 phosphors. The symmetry and detailed geometry of the Eu-dopant site, predicted by atomistic simulation, are used to calculate the crystal field par... Read More about Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors.

Intrinsic defects and non-stoichiometry in undoped cadmium silicate hosts (2021)
Journal Article

Cadmium silicates, mainly the CdSiO3 phase, are interesting materials due to their persistent and intrinsic luminescence, making them possible candidates for a number of applications. Although many of the luminescence properties of these materials ar... Read More about Intrinsic defects and non-stoichiometry in undoped cadmium silicate hosts.

Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation (2020)
Journal Article

Defect properties of Bi12SiO12 and Bi4Si3O12 compounds were investigated using atomistic computer modelling techniques based on energy minimisation. Interatomic potentials obtained by empirical fitting reproduce the lattice parameters for both materi... Read More about Computer modelling of Bi12SiO20 and Bi4Si3O12: Intrinsic defects and rare earth ion incorporation.

Editorial: Recent Progress in Lithium Niobate (2020)
Journal Article

This special issue features eight papers which cover the recent developments in research on lithium niobate. Papers are divided into three groups based on their topic.

Computer Simulation of the Incorporation of V2+, V3+, V4+, V(5+)and Mo3+, Mo4+, Mo5+, Mo(6+)Dopants in LiNbO3 (2020)
Journal Article

The doping of LiNbO(3)with V2+, V3+, V(4+)and V(5+)as well as Mo3+, Mo4+, Mo(5+)and Mo(6+)ions is of interest in enhancing its photorefractive properties. In this paper, possible incorporation mechanisms for these ions in LiNbO(3)are modelled, using... Read More about Computer Simulation of the Incorporation of V2+, V3+, V4+, V(5+)and Mo3+, Mo4+, Mo5+, Mo(6+)Dopants in LiNbO3.

Site-selective laser spectroscopy and defect configurations of the Nd3+-Li+ centres in ZnO powders (2020)
Journal Article

Near-infrared emission in the 885–915?nm region was observed for two distinct Nd3+ centres that co-exist in hexagonal wurtzite ZnO:1?mol%Nd3+:10?mol%Li+ powders. The powder samples were prepared by sintering in air at 950?°C and the emission, attribu... Read More about Site-selective laser spectroscopy and defect configurations of the Nd3+-Li+ centres in ZnO powders.

Computer modelling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications (2019)
Book Chapter

Computer modeling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications (2019)
Journal Article

The structure of zircon, ZrSiO4 is modeled using interatomic potentials. The uranium end-member, coffinite (USiO4) and intermediate solid solutions of zircon and coffinite (UxZr1–xSiO4) are then modeled, allowing the prediction of lattice parameters... Read More about Computer modeling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications.

Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy (2019)
Journal Article

Ln-doped CaYAl3O7 (CYAM) has several applications due to its optical properties. This crystal matrix belongs to the melilite family, where Ca2+/Y3+ ions are randomly distributed at the same crystallographic site keeping a composition ratio of 1:1. Th... Read More about Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy.

A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors (2018)
Journal Article

Computational and experimental methods are employed to study the optical properties of Dy-doped BaAl2O4 matrix. Atomistic modelling is used to make predictions of Dy doping sites and charge compensation schemes. The symmetry predicts from atomistic m... Read More about A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors.

The Gaia-ESO Survey: a kinematical and dynamical study of four young open clusters (2018)
Journal Article

Context The origin and dynamical evolution of star clusters is an important topic in stellar astrophysics. Several models have been proposed in order to understand the formation of bound and unbound clusters and their evolution, and they can be test... Read More about The Gaia-ESO Survey: a kinematical and dynamical study of four young open clusters.

Modelling of Intrinsic Defects in CaYAl3O7 (2018)
Journal Article

CaYAl3O7 presents a challenge for computer modelling techniques because of its site-occupancy disorder related to the Ca/Y shared site. Supercells were built to reproduce experimental results which have the best agreement and lowest lattice energy. T... Read More about Modelling of Intrinsic Defects in CaYAl3O7.

Computer modelling of hafnium doping in lithium niobate (2018)
Journal Article

Lithium niobate, LiNbO3, is an important technological material with good electro-optic, acousto-optic, elasto-optic, piezoelectric and nonlinear properties. Doping LiNbO3 with hafnium, Hf has been shown to improve the resistance of the material to o... Read More about Computer modelling of hafnium doping in lithium niobate.

Computer modelling of double doped SrAl2O4 for phosphor applications (2017)
Journal Article

This paper describes a modelling study of SrAl2O4, which has applications as a phosphor material when doped with Eu2+ and Dy3+ ions. The procedure for modelling the pure and doped material is described and then results are presented for the single an... Read More about Computer modelling of double doped SrAl2O4 for phosphor applications.

EXAFS simulations in Zn-doped LiNbO3based on defect calculations (2017)
Journal Article