Ab-Initio Computations of Electronic and Related Properties of Hexagonal ZrS<sub>2</sub>

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2024 APS March Meeting

Monday–Friday, March 4–8, 2024; Minneapolis & Virtual

Session A13: Electronic Structure: Theory and Spectra

8:00 AM–10:48 AM, Monday, March 4, 2024
Room: M100D

Sponsoring Unit: FIAP
Chair: Michael Zengel, University of Alabama

Abstract: A13.00011 : Ab-Initio Computations of Electronic and Related Properties of Hexagonal ZrS₂

10:00 AM–10:12 AM

Abstract

Presenter:

Alle Dioum
(Department of Physics, Cheick Anta Diop University (UCAD), Dakar, Senegal)

Authors:

Alle Dioum
(Department of Physics, Cheick Anta Diop University (UCAD), Dakar, Senegal)

YURIY MALOZOVSKY
(Southern University and A&M College)

Diola Bagayoko
(Southern University and A&M College)

Collaboration:

This work was funded in part by the Department of Physics of Cheickh Anta Diop University (UCAD), the National Science Foundation [NSF Award HRD-1002541], LaSPACE, and LONI-SUBR.

We have performed ab-initio, self-consistent calculations of electronic, transport, and bulk properties of hexagonal ZrS₂. Our computations employed the local density approximation (LDA) potential of Ceperley and Alder and the linear combination of atomic orbital (LCAO) formalism. We performed a generalized minimization of the energy using successive, self-consistent calculations with augmented basis sets to reach the ground state of the material, without employing over-complete basis sets. The bulk h-ZrS₂ is in the hexagonal structure with the space group Pm1 and Pearson symbol hP3 (#164). Calculations are performed for a room temperature lattice constant of a = 3.69 Å and c = 6.04 Å. We discuss the band gap, the total and partial densities of states, electron and hole effective masses, and the bulk modulus.

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Bulletin of the American Physical Society

2024 APS March Meeting

Monday–Friday, March 4–8, 2024; Minneapolis & Virtual

Session A13: Electronic Structure: Theory and Spectra

Abstract: A13.00011 : Ab-Initio Computations of Electronic and Related Properties of Hexagonal ZrS2

Presenter:

Authors:

Collaboration:

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Abstract: A13.00011 : Ab-Initio Computations of Electronic and Related Properties of Hexagonal ZrS₂