Ab initio calculation insights into the structural, elastic and mechanical properties of high-k dielectric gadolinium oxide (Gd2O3).
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| Title: | Ab initio calculation insights into the structural, elastic and mechanical properties of high-k dielectric gadolinium oxide (Gd |
|---|---|
| Authors: | Islam, Mahabul1,2 (AUTHOR), Rajak, Piu2 (AUTHOR), Bhattacharyya, Somnath2 (AUTHOR) somnathb@iitm.ac.in |
| Source: | Applied Physics A: Materials Science & Processing. Nov2019, Vol. 125 Issue 11, pN.PAG-N.PAG. 1p. 1 Diagram, 3 Charts, 2 Graphs. |
| Subjects: | Elasticity, Mechanical behavior of materials, Gadolinium, Bulk modulus, Dielectric properties, Elastic modulus, Modulus of rigidity |
| Abstract: | It is necessary to have insights into the structural, elastic, and mechanical behaviors of material among many other factors for integrating it to devices for large-scale technological applications. First-principles calculations based on density functional theory (DFT) were used to study the structural, elastic and mechanical properties of gadolinium oxide (Gd2O3) at the level of generalized gradient approximations in different polymorphic phases. All calculations were performed with the projector-augmented wave method within the framework of DFT in cubic (bixbyite), hexagonal, monoclinic as well as tetragonal phases. The results of lattice constants and different elastic moduli with generalized gradient approximation are found to be reliable. This study also reveals that the bulk modulus for all the phases of Gd2O3 lies around 100 GPa suggesting that the considered phases are soft in nature and can simply be deposited as better quality thin films, which is important for thin-film based applications. Elastic properties such as bulk and shear elastic moduli, mechanical stability and elastic anisotropy were calculated that is not available in the literature. In this observation, Gd2O3 exhibited ductile nature and mechanically stable behavior in all polymorphic phases. [ABSTRACT FROM AUTHOR] |
| Copyright of Applied Physics A: Materials Science & Processing is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 139744733 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Ab initio calculation insights into the structural, elastic and mechanical properties of high-k dielectric gadolinium oxide (Gd<subscript>2</subscript>O<subscript>3</subscript>). – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Islam%2C+Mahabul%22">Islam, Mahabul</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rajak%2C+Piu%22">Rajak, Piu</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bhattacharyya%2C+Somnath%22">Bhattacharyya, Somnath</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> somnathb@iitm.ac.in</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Applied+Physics+A%3A+Materials+Science+%26+Processing%22">Applied Physics A: Materials Science & Processing</searchLink>. Nov2019, Vol. 125 Issue 11, pN.PAG-N.PAG. 1p. 1 Diagram, 3 Charts, 2 Graphs. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Elasticity%22">Elasticity</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Gadolinium%22">Gadolinium</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Dielectric+properties%22">Dielectric properties</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+modulus%22">Elastic modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Modulus+of+rigidity%22">Modulus of rigidity</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: It is necessary to have insights into the structural, elastic, and mechanical behaviors of material among many other factors for integrating it to devices for large-scale technological applications. First-principles calculations based on density functional theory (DFT) were used to study the structural, elastic and mechanical properties of gadolinium oxide (Gd2O3) at the level of generalized gradient approximations in different polymorphic phases. All calculations were performed with the projector-augmented wave method within the framework of DFT in cubic (bixbyite), hexagonal, monoclinic as well as tetragonal phases. The results of lattice constants and different elastic moduli with generalized gradient approximation are found to be reliable. This study also reveals that the bulk modulus for all the phases of Gd2O3 lies around 100 GPa suggesting that the considered phases are soft in nature and can simply be deposited as better quality thin films, which is important for thin-film based applications. Elastic properties such as bulk and shear elastic moduli, mechanical stability and elastic anisotropy were calculated that is not available in the literature. In this observation, Gd2O3 exhibited ductile nature and mechanically stable behavior in all polymorphic phases. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Applied Physics A: Materials Science & Processing is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s00339-019-3060-4 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Elasticity Type: general – SubjectFull: Mechanical behavior of materials Type: general – SubjectFull: Gadolinium Type: general – SubjectFull: Bulk modulus Type: general – SubjectFull: Dielectric properties Type: general – SubjectFull: Elastic modulus Type: general – SubjectFull: Modulus of rigidity Type: general Titles: – TitleFull: Ab initio calculation insights into the structural, elastic and mechanical properties of high-k dielectric gadolinium oxide (Gd2O3). Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Islam, Mahabul – PersonEntity: Name: NameFull: Rajak, Piu – PersonEntity: Name: NameFull: Bhattacharyya, Somnath IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 11 Text: Nov2019 Type: published Y: 2019 Identifiers: – Type: issn-print Value: 09478396 Numbering: – Type: volume Value: 125 – Type: issue Value: 11 Titles: – TitleFull: Applied Physics A: Materials Science & Processing Type: main |
| ResultId | 1 |
