Density functional theory study of the structural, electronic, mechanical, and thermal properties of Hf6Ta2O17

The structural, electronic, mechanical, and thermal properties of Hf6Ta2O17 are studied using density functional theory. The Helmholtz free energy is computed for various symmetry constraints on the Hf6Ta2O17 structure during lattice structure optimization and atomic configuration relaxation. The Helmholtz free energies calculated from -point phonon frequencies demonstrate a preference for slightly lowered symmetry, preferring triclinic symmetry rather than the experimentally determined orthorhombic symmetry. Elastic constants are obtained for the symmetry-enforced (i.e., orthorhombic) structure and are used to calculate the structure’s mechanical and thermal properties including its bulk, shear, and Young’s moduli, Poisson ratio, Pugh ratio, longitudinal and shear sound velocities, and Debye temperature. Furthermore, the Born criteria predicts that the symmetry-enforced structure is mechanically stable. Finally, the electronic band structure for Hf6Ta2O17 is presented and found to exhibit a large indirect band gap.

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Work Title Density functional theory study of the structural, electronic, mechanical, and thermal properties of Hf6Ta2O17
Access
Open Access
Creators
  1. Aaron Kleger
  2. Vincent Meunier
Keyword
  1. DFT
  2. Thermal properties
  3. Hf6Ta2O17
License In Copyright (Rights Reserved)
Work Type Article
Publisher
  1. Materials Today Communications
Publication Date 2023
Language
  1. English
Publisher Identifier (DOI)
  1. https://doi.org/10.1016/j.mtcomm.2022.105065
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Deposited February 21, 2023

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Version 1
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  • Added Creator Vincent Meunier
  • Added Creator Aaron Kleger
  • Added Hf6Ta2O17_Paper_Draft__with_track_changes_ (9).pdf
  • Updated Source, License Show Changes
    Source
    • MaterialsToday Communication
    License
    • https://rightsstatements.org/page/InC/1.0/
  • Published
  • Updated Source, Publisher Show Changes
    Source
    • MaterialsToday Communication
    Publisher
    • Elsevier
    • Materials Today Communications
  • Updated Creator Vincent Meunier
  • Updated Creator Aaron Kleger