Atomistic simulation of trivalent ions doped in the hexagonal LuMnO3 ferroelectric phase

Sousa, A.M.; Lima, A.F.; Rezende, Marcos V. dos S.

doi:10.1016/j.jallcom.2016.08.061

Cited by 8 publications

(2 citation statements)

References 41 publications

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“…Analyzing the experimental results reported and the recent works on other materials [ 29,31–38 ] indicates that the atomistic modeling technique works well. We use this technic for examining the relative energies of substitution of trivalent RE dopant at K, Ba/Sr, and P host sites in KMPO 4 , knowing that charge compensating mechanisms are needed and all possible schemes, using Kröger−Vink notation, [ 27 ] were considered, and are summarized and shown in Table 3 .…”

Section: Resultsmentioning

confidence: 87%

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Junior

Rezende

2021

Physica Status Solidi (b)

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KBaPO4 and KSrPO4 phosphates belong to an important group of luminescent materials that have a wide range of optical applications when doped with trivalent rare‐earth (RE) ions. An atomistic simulation technique based on lattice energy minimization is used to examine the intrinsic defect process and the incorporation of a variety of trivalent RE (RE = Yb3+, Dy3+, Tb3+, Sm3+, Pr3+, and Ce3+) dopant ions in KBaPO4 and KSrPO4. Calculations suggest that intrinsic defects such as the K’M antisite and K Frenkel are favorable, and also that the RE ions preferentially occupy divalent host sites in both structures. The K’Ba and K’Sr antisite defects are the most favorable charge compensation defect in KBaPO4 and KSrPO4, respectively. Structural and local changes caused by trivalent dopants are also investigated.

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Section: Resultsmentioning

confidence: 87%

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Junior

Rezende

2021

Physica Status Solidi (b)

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“…Furthermore, atomistic simulation is able to perform studies on defect properties with low computational cost, compared with other methodologies, and has been successfully employed to study defects. [37][38][39][40] In addition, atomistic simulation procedures, combined with crystal field theory, is an practical method for describing spectroscopic properties of lanthanide ion-doped compounds and their dopant-related effects. Recently, Otsuka et al 41 performed a study from a spectroscopic point of view, combining atomistic simulation, the simple overlap model (SOM), 42 and the method of nearest neighbours 43 (theoretical models of crystal field).…”

Section: Introductionmentioning

confidence: 99%

Defect clustering in an Eu-doped NaMgF₃ compound and its influence on luminescent properties

2021

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Atomistic Simulation of Structural and Mechanical Properties of the AMgF₃ (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure

Sousa

Lima

2019

J Comput Chem

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Structural, mechanical, elastic, and dielectric properties of the AMgF3 (A = K, Rb, and Cs) compounds were investigated using classical atomistic simulation. A new set of interatomic potentials was developed for these compounds. Lattice parameters and interatomic distances have shown to accurately reproduce all structures, with very close agreement to the experimental data. In all cases, the relative error is below 0.5%. Effect of hydrostatic pressure in the structural, mechanical, elastic, and dielectric properties of these materials were studied from 0 up to 50 GPa. Compounds behavior and stability under pressure were analyzed. KMgF3 and RbMgF3 changed from brittle to ductile at approximately 2 GPa. These calculations play an important role in understanding the properties of the AMgF3 (A = K, Rb, and Cs) compounds under pressure, and open up a new opportunity to study defects in this class of materials. © 2019 Wiley Periodicals, Inc.

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Atomistic simulation of trivalent ions doped in the hexagonal LuMnO3 ferroelectric phase

Cited by 8 publications

References 41 publications

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Defect clustering in an Eu-doped NaMgF₃ compound and its influence on luminescent properties

Atomistic Simulation of Structural and Mechanical Properties of the AMgF₃ (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure

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Atomistic simulation of trivalent ions doped in the hexagonal LuMnO3 ferroelectric phase

Cited by 8 publications

References 41 publications

The Trivalent Rare‐Earth Dopant in the KBaPO4 and KSrPO4 Compounds: An Atomistic Simulation Study

The Trivalent Rare‐Earth Dopant in the KBaPO4 and KSrPO4 Compounds: An Atomistic Simulation Study

Defect clustering in an Eu-doped NaMgF3 compound and its influence on luminescent properties

Atomistic Simulation of Structural and Mechanical Properties of the AMgF3 (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure

Contact Info

Product

Resources

About

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Defect clustering in an Eu-doped NaMgF₃ compound and its influence on luminescent properties

Atomistic Simulation of Structural and Mechanical Properties of the AMgF₃ (A = K, Rb, and Cs) Compounds Under Hydrostatic Pressure