High-pressure structural, lattice dynamics, and electronic properties of beryllium aluminate studied from first-principles theory

Singh, Jaspreet and Sharma, Vineet Kumar and V., Kanchana and Vaitheeswaran, G. and Errandonea, D. (2021) High-pressure structural, lattice dynamics, and electronic properties of beryllium aluminate studied from first-principles theory. Materials Today Communications, 26. p. 101801. ISSN 23524928

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The present work reports the complete study of structural, vibrational, mechanical, and electronic properties of BeAl2O4 (known as Chrysoberyl) using first-principles computing methods. The calculated ground-state properties agree quite well with previous experiments. The computed phonon dispersion curves do not show imaginary frequencies confirming the dynamical stability. In addition, the calculated elastic constants also ensure the mechanical stability through fulfillment of mechanical stability criteria. Apart from that, the theoretically determined phonon frequencies agree quite well with previous Raman and infrared experiments at ambient conditions. Various thermodynamic properties are also being calculated as a function of temperature. The thermal expansion computed within the quasi-harmonic approximation is found to be positive in agreement with the experiments. From the electronic structure we can see that Chrysoberyl possess a direct band gap of 8.3 eV with the oxygen- 2p states dominating close to fermi level in the valence band. The influence of pressure on different properties is discussed. The highlight of the present work is the presence of optical isotropy in Chrysoberyl although the crystal structure is highly anisotropic.

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IITH Creators:
IITH CreatorsORCiD
Item Type: Article
Uncontrolled Keywords: Aluminum compounds; Beryllium compounds; Computation theory; Crystal lattices; Electronic properties; Electronic structure; Energy gap; Ground state; Lattice theory; Mechanical stability; Oxide minerals; Phonons; Sodium Aluminate; Stability criteria; Thermal expansion; Vibrations (mechanical)
Subjects: Physics
Divisions: Department of Physics
Depositing User: . LibTrainee 2021
Date Deposited: 15 Jul 2021 09:47
Last Modified: 14 Mar 2022 05:01
URI: http://raiith.iith.ac.in/id/eprint/8342
Publisher URL: http://doi.org/10.1016/j.mtcomm.2020.101801
OA policy: https://v2.sherpa.ac.uk/id/publication/35836
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