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Ab initio calculation insights into the structural, elastic and mechanical properties of high-k dielectric gadolinium oxide (Gd2O3)
Mahabul Islam, Piu Rajak,
Published in Springer Verlag
2019
Volume: 125
   
Issue: 11
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. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.

About the journal
JournalData powered by TypesetApplied Physics A: Materials Science and Processing
PublisherData powered by TypesetSpringer Verlag
Open AccessNo
Concepts (17)
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    Calculations
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    Density (specific gravity)
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    Density functional theory
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    Elastic moduli
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    High-k dielectric
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    Lattice constants
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    Mechanical stability
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    Thin films
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    Ab initio calculations
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    First-principles calculation
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    Generalized gradient approximations
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    Mechanical behavior
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    MECHANICALLY STABLE
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    Projector augmented waves
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    SHEAR ELASTIC MODULUS
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    Technological applications
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    Gadolinium compounds