Electronic, optical and elastic properties of cubic zirconia (c-ZrO2) under pressure: A DFT study

Nazir, Muhammad Azhar; Mahmood, Tariq; Zafar, A. A.; Akhtar, Naeem; Hussain, T.; Saeed, Muhammad; Aleem, Fazal-e; Saeed, Aamir; Raza, Jafar; Cao, Chuanbao

doi:10.1016/j.physb.2020.412462

Cited by 19 publications

(8 citation statements)

References 45 publications

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“…This means that all the considering functionals are able to reproduce the lattice parameter with a difference below 5 %. Furthermore, the bulk modulus and its first derivative have been reported to be within the range of 194-254 GPa and around 4 according to [24,36], implying that our calculated values are very near to the experimental value.…”

Section: Resultssupporting

confidence: 73%

“…The band gap of the experimental c-ZrO 2 are in the range of 4.6 eV [36] to 7.8 eV [9, 24], while our calculated values from DFT are around 3.0 eV, which is a value that depends on the functional and the methodology employed in the calculations [9,36,37]. The difference between the experimental and theoretical band gap is explained by the fact that DFT calculations underestimate the band gap of solids.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

F.¹,

Courel²,

Feddi³

et al. 2021

Phys. Scr.

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Zirconia bulk is one of the most studied materials around the world due to diﬀerent properties such as a high melting temperature, biocompatibility, and high thermal expansion, among many others. However, there is little experimental research about Zirconia nanowires and until now there are few theoretical papers on the subject. In this work, DFT calculations on bare ZrO2 nanowires with diameter variation were performed. In order to get the more accurate parameters for calculation on nanowires, we employed the Murnaghan equation of state in a cubic phase of ZrO2 and we compared the results obtained with some experimental data as well as the lattice parameter and the bulk modulus. The nanowires were grown along with the [1 1 1] direction with ﬁve diﬀerent diameters. All calculations were carried out by Density Functional Theory (DFT) implemented in SIESTA code. According to our results, GGA-PBE is the more accurate functional for describing the Exc on ZrO2. The calculation of formation and surface energies shows that these nanowires are highly stable chemically. Furthermore, nanowires larger than 8.78 ˚A present a direct bandgap. These results indicate the possibility of applying ZrO2 nanowires in the optoelectronic ﬁeld.

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Section: Resultssupporting

confidence: 73%

Section: Resultsmentioning

confidence: 99%

Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

F.¹,

Courel²,

Feddi³

et al. 2021

Phys. Scr.

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show abstract

“…Moreover, stiffer materials can bear more loads and pressures without experiencing undue deformation or failure. Because of this, they can be used in load-bearing parts in equipment, buildings, and other applications [31]. All the materials computed in this study therefore prove to be superior to YN since all have higher values of the elastic stiffness constants.…”

Section: Mechanical Propertiesmentioning

confidence: 73%

The Influence of Niobium and Zirconium Addition on the Structural and Mechanical Properties of Yttrium Nitride: A First-Principles Study

Alruqi

2023

Coatings

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Yttrium nitride (YN) is a hard and refractory material with a high melting point. It is a semiconductor that has been investigated for its potential applications in the field of semiconductor technology, including as a material for electronic devices. It is also of interest for its optical properties and its potential for use in optoelectronics. However, investigating its mechanical properties for a possible application in optical coatings has not been completed. This study involved the exploration of the mechanical properties of YN alloyed with niobium (Nb) and zirconium (Zr) for possible application in optical coatings using a first-principles approach. The result showed that the addition of Nb and Zr into the YN matrix had a profound effect on the mechanical properties of the modeled structures, with the Y-N-Nb (CYN_5) sample having the best mechanical properties. The bulk modulus was the most affected, with an increase of 26.48%, while the Vickers hardness had the smallest increase of 6.128% compared with those of pure YN. The modeled structures were thus found to be ideal alternative materials for optical coatings due to their improved mechanical properties.

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“…[ 14 ] The ultrasoft pseudopotential and plane wave approaches can be used to describe the interaction between the nucleus and the electrons. Ceperly–Alder and Perdew–Zunger (CA‐PZ) functional theory under local density approximation is employed to explain the electronic interactions while optimizing the KSN structure and calculating optical properties [ 15 ] because its lattice structure fits the experimental value better. [ 12 ] The K point is 6 × 6 × 6 and the plane wave cutoff energy is 750 eV.…”

Section: Calculation Methodsmentioning

confidence: 99%

Effect of Intrinsic Nb⁵⁺ Vacancy on Dielectric and Polarization Behaviors of KSr₂Nb₅O₁₅: First‐Principles Investigation

Chen

Feng

Teng

et al. 2021

Physica Status Solidi (b)

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The Nb in the structure of ferroelectric KSr2Nb5O15 (KSN) is designated as Nb1 or Nb2 as it is surrounded by differing amounts of oxygen atoms. The dielectric properties and spontaneous polarization intensity of KSN with different Nb5+ vacancies are studied using first‐principles calculations and the influence mechanism of intrinsic cation vacancies on the dielectric properties and spontaneous polarization intensity of KSN is clarified. The dielectric constants and polarization responses to the materials are different when vacancy is formed at these two types of Nb sites, respectively; vacancy at the Nb1 site increases the dielectric constant, whereas vacancy at the Nb2 site decreases it. Furthermore, the experimental results support the effects of Nb5+ vacancy on the polarization behavior of the material, including polarizability and polarization intensity. This study provides a theoretical foundation for better understanding and improving the dielectric properties and polarization behavior of tungsten bronze structure ferroelectrics.

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Electronic, optical and elastic properties of cubic zirconia (c-ZrO2) under pressure: A DFT study

Cited by 19 publications

References 45 publications

Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

The Influence of Niobium and Zirconium Addition on the Structural and Mechanical Properties of Yttrium Nitride: A First-Principles Study

Effect of Intrinsic Nb⁵⁺ Vacancy on Dielectric and Polarization Behaviors of KSr₂Nb₅O₁₅: First‐Principles Investigation

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Electronic, optical and elastic properties of cubic zirconia (c-ZrO2) under pressure: A DFT study

Cited by 19 publications

References 45 publications

Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

Theoretical study of electronic properties and chemical stability of cubic phase zirconia nanowires

The Influence of Niobium and Zirconium Addition on the Structural and Mechanical Properties of Yttrium Nitride: A First-Principles Study

Effect of Intrinsic Nb5+ Vacancy on Dielectric and Polarization Behaviors of KSr2Nb5O15: First‐Principles Investigation

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Effect of Intrinsic Nb⁵⁺ Vacancy on Dielectric and Polarization Behaviors of KSr₂Nb₅O₁₅: First‐Principles Investigation