Investigation of Europium dopant in the orthophosphate KMPO4 (M = Ba and Sr) compounds

Junior, G.J. Barbosa; Sousa, A.M.; Freitas, Sabrina M. de; Santos, Ricardo D.S.; Rezende, Marcos V. dos S.

doi:10.1016/j.jpcs.2019.02.024

Cited by 15 publications

(4 citation statements)

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“…The potential parameters for the KBaPO 4 and KSrPO 4 structures used in this work were fitted by our group in a previous study. [ 20 ] With these interatomic potentials set, an excellent agreement was obtained between the calculated and experimental [ 4,5 ] structural data of these orthophosphates. The interatomic potential parameters for RE 2 O 3 (Dy 3+ –O 2− , Sm 3+ –O 2− , Pr 3+ –O 2− , Ce 3+ –O 2− , and Tb 3+ –O 2− interactions) were derived using an empirical fitting procedure and are shown in Table 1 .…”

Section: Resultsmentioning

confidence: 76%

“…This defect has been observed experimentally and theoretically in the literature. [ 11,20,28,29 ]…”

Section: Resultsmentioning

confidence: 99%

“…This may be related to the nature of the ionic and covalent bonds in these materials. [ 1 ] Barbosa et al [ 20 ] notes that the average interatomic distance in the P site from its neighboring atoms is close to almost twice as large as for the K and M sites.…”

Section: Resultsmentioning

confidence: 99%

“…A three‐body interaction was included due to the covalent nature of the PO 4 3− unit of KMPO 4 (M = Ba and Sr) phosphors. [ 1,20 ] The core–shell model [ 21 ] is incorporated simultaneously to describe the ionic polarizability and its dependence on the local atomic environment. In this model, the ion is modeled by a massive positive core (charge X) connected to a massless negatively charged shell (charge Y) through a spring constant harmonic, k .…”

Section: Methodsmentioning

confidence: 99%

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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: 76%

“…This defect has been observed experimentally and theoretically in the literature. [ 11,20,28,29 ]…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

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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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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Synthesis of Phosphorus-Based Phosphors

Simulescu

Funar-Timofei²,

Chiriac

et al. 2022

Hybrid Phosphor Materials

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Investigation of Europium dopant in the orthophosphate KMPO4 (M = Ba and Sr) compounds

Cited by 15 publications

References 46 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

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

Synthesis of Phosphorus-Based Phosphors

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Investigation of Europium dopant in the orthophosphate KMPO4 (M = Ba and Sr) compounds

Cited by 15 publications

References 46 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

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

Synthesis of Phosphorus-Based Phosphors

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Product

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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

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