Structural and optical properties of Mg1−xMnxP2O6(x = 0–1.0) magnesium metaphosphate

Wei, Donglei; Yang, Xifeng; Liu, Yu‐Shen; Seo, Hyo Jin

doi:10.1111/jace.19083

Cited by 10 publications

(5 citation statements)

References 43 publications

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“…In addition to the optical properties, we will study the influence of vacancies on the electronic properties of In 2 O 3 . In fact, the electronic properties of a semiconductor material are examined by the band structure and DOS 64–68 . Therefore, we mainly discuss the band structure and DOS of In 2 O 3 with In‐vacancy (V ‐In ) and O‐vacancy (V ‐O ).…”

Section: Resultsmentioning

confidence: 99%

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Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Pan,

Wen

2023

J Am Ceram Soc.

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To study the vacancy mechanism of In2O3, we apply the first‐principles method to study the influence of vacancy on the structural stability, electronic and optical properties of the rhombohedral In2O3. Two vacancies: In‐vacancy (V‐In) and O‐vacancy (V‐O) are considered here. The calculated results show that the rhombohedral In2O3 with In‐vacancy and O‐vacancy are thermodynamic and dynamical stabilities based on the vacancy formation energy and phonon dispersion. In particular, In‐vacancy has better thermodynamic stability in comparison to the O‐vacancy. Importantly, the rhombohedral In2O3 exhibits ultraviolet properties. However, two vacancies lead to the peak migration from the ultraviolet region to the visible light region. Furthermore, it is found that the calculated band gap of In2O3 with In‐vacancy is 1.07 eV, which is wider than the parent In2O3 (0.841 eV). Naturally, the wide band gap of In‐vacancy is that the removed In atom aggravates the difficulty of the electronic interaction between the conduction band and the valence band near the Fermi level. On the contrary, O‐vacancy shows metallic behavior because O‐vacancy (V‐O) enhances the electronic interaction near the Fermi level.

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Section: Resultsmentioning

confidence: 99%

“…In fact, the electronic properties of a semiconductor material are examined by the band structure and DOS. [64][65][66][67][68] Therefore, we mainly discuss the band structure and DOS of In 2 O 3 with In-vacancy (V -In ) and O-vacancy (V -O ).…”

Section: Electronic Propertiesmentioning

confidence: 99%

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Pan,

Wen

2023

J Am Ceram Soc.

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“…The columns of MgO 6 octahedra are parallel to the four cube body diagonals, lying in the (111) crystallization planes. The coordination numbers (CN) of Cs (1) and Cs(2) sites are 12 and 9, respectively. The bond distance of Cs(1)-O ranges from 3.1364 to 3.8396 Å.…”

Section: Resultsmentioning

confidence: 99%

“…In the field of luminescence and displays, the design, preparation and application of rare earth (RE) and transition metal iondoped materials have always been the focus of researchers. [1][2][3][4][5][6] Especially, RE-doped phosphors play an important role in the well-known white light-emitting diodes (W-LEDs) as necessary luminescent materials. RE ions can not only play the role of a luminescence center, but also improve the physical and chemical abilities of functional materials.…”

Section: Introductionmentioning

confidence: 99%

Clarifying concentration quenching mechanisms by lattice site-occupation and luminescence kinetics of Eu³⁺-activated Cs₂Mg₂Mo₃O₁₂

Wei,

Yang,

Liu

et al. 2023

J. Mater. Chem. C

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“…In contrast, in a recent study on MgMn(PO 3 ) 4 using XRD, no cation ordering was observed. 36 Experimental data is presented by the A-lab for CaCo(PO 3 ) 4 , CaMn(PO 3 ) 4 and CaNi(PO 3 ) 4 .…”

Section: Phosphatesmentioning

confidence: 99%

Challenges in high-throughput inorganic material prediction and autonomous synthesis

Leeman,

Liu,

Stiles

et al. 2024

Preprint

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Materials discovery lays the foundation for many technological advancements. Predicting and discovering new materials are not simple tasks. We here outline some basic principles of solid-state chemistry, which might help to advance both, and discuss pitfalls and challenges in materials discovery. Using the recent work of Szymanski et al., which reported the autonomous discovery of 43 novel materials, as an example, we discuss problems that can arise in unsupervised materials discovery, and hope that by addressing these, autonomous materials discovery can be brought closer to reality. We discuss all 43 synthetic products and point out four common shortfalls in the analysis. These errors unfortunately lead to the conclusion that no new materials have been discovered in that work. We conclude that there are two important points of improvement that require future work from the community: (i) automated Rietveld analysis of powder x-ray diffraction data is not yet reliable. Future improvement of such, and the development of a reliable artificial intelligence-based tool for Rietveld fitting, would be very helpful, not only to autonomous materials discovery, but also the community in general. (ii) We find that disorder in materials is often neglected in predictions. The predicted compounds investigated herein have all their elemental components located on distinct crystallographic positions, but in reality, elements can share crystallographic sites, resulting in higher symmetry space groups and - very often - known alloys or solid solutions. This error might be related to the difficulty of modeling disorder in a computationally economical way, and needs to be addressed both by computational and experimental material scientists. We find that two-thirds of the claimed successful materials in Szymanski et al are likely to be known, compositionally disordered versions of the predicted, ordered compounds. We highlight important issues in materials discovery, computational chemistry, and autonomous interpretation of x-ray diffraction. We discuss concepts of materials discovery from an experimentalist point of view, which we hope will be helpful for the community to further advance this important new aspect of our field.

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Structural and optical properties of Mg₁₋_xMn_xP₂O₆(x = 0–1.0) magnesium metaphosphate

Cited by 10 publications

References 43 publications

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Clarifying concentration quenching mechanisms by lattice site-occupation and luminescence kinetics of Eu³⁺-activated Cs₂Mg₂Mo₃O₁₂

Challenges in high-throughput inorganic material prediction and autonomous synthesis

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Structural and optical properties of Mg1−xMnxP2O6(x = 0–1.0) magnesium metaphosphate

Cited by 10 publications

References 43 publications

Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

Clarifying concentration quenching mechanisms by lattice site-occupation and luminescence kinetics of Eu3+-activated Cs2Mg2Mo3O12

Challenges in high-throughput inorganic material prediction and autonomous synthesis

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Structural and optical properties of Mg₁₋_xMn_xP₂O₆(x = 0–1.0) magnesium metaphosphate

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Clarifying concentration quenching mechanisms by lattice site-occupation and luminescence kinetics of Eu³⁺-activated Cs₂Mg₂Mo₃O₁₂