High-pressure study of the aurophilic topological Dirac material AuI

Singh, Jaspreet and Sahoo, Sushree Sarita and V, Kanchana and et al, . (2022) High-pressure study of the aurophilic topological Dirac material AuI. Journal of Alloys and Compounds, 928. pp. 1-9. ISSN 0925-8388

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Abstract

We endeavour to explore the high-pressure study in the aurophilic AuI within the state-of-the-art of first principles. The impediment of expressing precise ground-state features of aurophilic compounds that had afflicted prior theoretical research has been resolved by incorporating van der Waals corrections (vdw). Mechanical and dynamical stability are ensured at ambient using the computed elastic constants and phonon dispersion curves. The dynamical instability is triggered by the application of pressure in AuI, as evidenced by the softening of an acoustic mode (Eu) at ∼7 GPa. Non-adherence of estimated elastic constants to the Born stability criterion at this pressure illustrates the system's mechanical instability. As previously demonstrated in experiments, the pressure-driven amorphization is rationalised by the phonon softening and elastic instability. Our calculations of the electronic band structure reveal an indirect bandgap (2.31 eV). Z2 invariants confirm that non-symmorphic AuI is a non-trivial Dirac material with the inclusion of spin-orbit coupling. Furthermore, a type-A hourglass dispersion with movable Dirac point is observed at the two-fold screw rotation axis (C2y). The pressure-dependent electronic structure reveal that the band topology is unaffected by pressure up to amorphous state. Our findings predict that this aurophilic class of material AuI possess exotic structural and electronic properties, encouraging further studies. © 2022 The Author(s)

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IITH Creators:

IITH Creators	ORCiD
V, Kanchana	https://iith.irins.org/profile/107673

Item Type:

Article

Additional Information:

The authors Jaspreet Singh, Sushree Sarita Sahoo and Kanchana Venkatakrishnan would like to acknowledge IIT Hyderabad for computational facility. Jaspreet Singh would like to acknowledge CSIR for the fellowship. Sushree Sarita Sahoo and Kanchana Venkatakrishnan acknowledge CSIR project with sanction No. ( 03(1433)/18/EMR-II ) for financial support. Ganapathy Vaitheeswaran would like to acknowledge Institute of Eminence, University of Hyderabad ( UoH-IoE-RC3-21-046 ) for funding and CMSD University of Hyderabad for providing the computational facility. Daniel Errandonea acknowledges financial support given by the Spanish Research Agency (AEI) and Spanish Ministry of Science and Innovation (MCIN) under projects PID2019–106383GB-C41 (DOI: 10.13039/501100011033) and RED2018-102612-T (MALTA Consolider-Team Network). Daniel Errandonea also thanks the financial support of Generalitat Valencia through project PROMETEO CIPROM/2021/075-GREENMAT and MFA/2022/007 . The authors thank the Tirant supercomputer (Universitat de Valencia) for providing us its computational resources.

Uncontrolled Keywords:

High-pressure study; Hourglass bands dispersion; Pressure induced amorphization; Topological Dirac material

Subjects:

Physics

Divisions:

Department of Physics

Depositing User:

. LibTrainee 2021

Date Deposited:

28 Sep 2022 12:27

Last Modified:

28 Sep 2022 12:27