Performance of cubic ZrO2 doped CeO2: First-principles investigation on elastic, electronic and optical properties of Ce1− Zr O2

Tian, Dong; Zeng, Chunhua; Wang, Hua; Luo, Huilong; Cheng, Xiaonong; Xiang, Chao; Wei, Yonggang; Li, Kongzhai; Zhu, Xing

doi:10.1016/j.jallcom.2016.02.075

Cited by 43 publications

(25 citation statements)

References 77 publications

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“…The zirconia system is optimized with the O-Zr and O-O bond lengths of 2.1993 Å and 2.5395 Å, respectively. The calculated data is in good agreement with the theoretical [12] and experimental [21] findings. Substituting Ce at Zr sites elongates the O-Zr and O-O bond lengths.…”

Section: Resultssupporting

confidence: 86%

“…The pure ZrO 2 system has a = 10.158 Å, b = 10.158 Å (double values because of 2 × 2 × 1 supercell), and c = 5.0796 Å. The optimized lattice parameters are in close agreement with the available calculated data [12,19] and experimental values [20]. Substituting Ce at Zr sites induces slight change in the lattice parameters in the form of elongation.…”

Section: Resultssupporting

confidence: 76%

“…With the Ce doping concentration Ce 1−x Zr x O 2 (x = 0.25, 0.5, 0.75, 1), Tian et al [12] reported the replacement of Ce by Zr, leading to the formation of a pseudo-cubic fluorite-type structure. Moreover, increasing the Zr doping concentration linearly decreased the lattice parameters and cell volume of CeO 2 [12].…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, increasing the Zr doping concentration linearly decreased the lattice parameters and cell volume of CeO 2 [12]. Because it is considered a solid solution, it would be important to increase the doping concentration of Ce in the cubic ZrO 2 and investigate its effect on the structure and properties.…”

Section: Introductionmentioning

confidence: 99%

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Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

et al. 2018

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Using first principle calculations, the effect of Ce with different doping concentrations in the network of Zirconium dioxide (ZrO2) is studied. The ZrO2 cell volume linearly increases with the increasing Ce doping concentration. The intrinsic band gap of ZrO2 of 5.70 eV reduces to 4.67 eV with the 2.08% Ce doping. In 4.16% cerium doped ZrO2, the valence band maximum and conduction band minimum come closer to each other, about 1.1 eV, compared to ZrO2. The maximum band gap reduction of ZrO2 is observed at 6.25% Ce doping concentration, having the value of 4.38 eV. No considerable shift in the band structure is found with further increase in the doping level. The photo-response of the ZrO2 is modulated with Ce insertion, and two distinct modifications are observed in the absorption coefficient: an imaginary part of the dielectric function and conductivity. A 2.08% Ce-doped ZrO2 modeled system reduces the intensities of peaks in the optical spectra while keeping the peaks of intrinsic ZrO2. However, the intrinsic peaks related to ZrO2 completely vanish in 4.16%, 6.25%, 8.33%, and 12.5% Ce doped ZrO2, and a new absorption hump is created.

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Section: Resultssupporting

confidence: 86%

Section: Resultssupporting

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

et al. 2018

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“…as optical additive [3], as ionic conduction component of solid oxide fuel cells [4], in catalysis [5], gas sensors [6], ultraviolet absorbents and filters [7], photocatalytic oxidation [8], microelectronic and optoelectronic devices [9], etc.…”

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confidence: 99%

Synthesis of aqueous nanodispersed nanocrysralline ceria suspensions by a novel organic/inorganic precipitation method

Kitsou

Roussi

Tsetsekou

2017

Ceramics International

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Computational Study of a Novel 2D Ferromagnetic Metal: the Ce₂C Monolayer

Zhang

Pan

Yan

et al. 2020

Physica Rapid Research Ltrs

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Ferromagnetic (FM) 2D material is known as a FM film with atomic thickness, which serves as a key component in high density data storage and spintronic devices. [1,2] The realization of a long-range FM order can result in new magnetic applications. However, according to the Mermin-Wagner theorem, [3] magnetic order would be suppressed by thermal fluctuations in 2D systems. The large magnetic anisotropy energy (MAE) is demanded for 2D materials to preserve magnetic stability from thermal fluctuations. [4-9] Therefore, pursuing 2D FM materials holding large MAE is one of the key researches in the field of magnetic materials for the magnetic memory and storage devices. [10-13] Recently, a new family of 2D early transition metal carbides and nitrides with MXene-like layer structures has attracted a lot of attention due to their potential applications in nanoscience. For example, Be 2 C, [14] Nb 2 C, [15] Mo 2 C, [16] Al 2 C, [17] and Ta 2 C [15] may be used in the electronics or superconductivity; V 2 C [18] has a potential application in electrode materials; Ti 2 C [19,20] may be used in electrochemical energy storage; Mo 2 C [21] can be applied as thermoelectric materials; Ta 2 C [22,23] have high-temperature applications and higher oxidation resistance; Cu 2 Si can be used in fundamental science and gas sensing. [24-26] And especially, Mn 2 C, [13] Cr 2 C, [27] Fe 2 Si, [28] N 2 Y, [29] Fe 2 C, [30] MnB, [31] Cr 2 N, [32] Ni 2 N, [33] Zr 2 Si, [34] and Ti 2 B [35] have been predicted to have intrinsic magnetism for the potential applications in nanospintronics. It is clear that those researches mostly take focus on the transition metal elements, whereas the rare-earth elements have been studied rarely. For magnetic materials, in principle, the rare-earth elements are pretty important compositions. [36-43] MXenes that contain the rareearth elements are thus worth further investigation. In this work, based on comprehensive density functional theory (DFT) calculations, we predict an intrinsic metallic ferromagnet in the family of MXenes, namely, Ce 2 C monolayer. The 2D Ce 2 C crystal has a Ce─C─Ce sandwiched layered structure, which shares the same configuration as the 1T-MoS 2 sheet. The ab initio molecular dynamics (AIMD) simulations and phonon dispersions indicate that Ce 2 C has an excellent stability. Our computation suggests that Ce 2 C is an FM metal with an estimated Curie temperature (T c) up to 72 K and a large spin-orbit coupling (SOC) effect. The MAE of 2D Ce 2 C crystal is larger than those of pure metal, such as Fe, Co, and Ni. These advantages make the 2D Ce 2 C sheet a very promising candidate for spintronic nanodevices. All the calculations were performed under the framework of DFT as implemented in the Vienna ab initio simulation package (VASP). [44-47] The Perdew-Burke-Ernzerhof (PBE) [48] exchange-correlation functional and the projector augmented plane wave (PAW) [49] pseudopotential were adopted in this article to describe the electron-electron and ion-electron interactions. An energy cutoff of...

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Performance of cubic ZrO2 doped CeO2: First-principles investigation on elastic, electronic and optical properties of Ce1− Zr O2

Cited by 43 publications

References 77 publications

Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

Synthesis of aqueous nanodispersed nanocrysralline ceria suspensions by a novel organic/inorganic precipitation method

Computational Study of a Novel 2D Ferromagnetic Metal: the Ce₂C Monolayer

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Performance of cubic ZrO2 doped CeO2: First-principles investigation on elastic, electronic and optical properties of Ce1− Zr O2

Cited by 43 publications

References 77 publications

Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

Synthesis of aqueous nanodispersed nanocrysralline ceria suspensions by a novel organic/inorganic precipitation method

Computational Study of a Novel 2D Ferromagnetic Metal: the Ce2C Monolayer

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Product

Resources

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Computational Study of a Novel 2D Ferromagnetic Metal: the Ce₂C Monolayer