Speaker
Description
B Phale1, PS Ntoahae1 and RR Maphanga2,3
1Department of Physics, University of Limpopo, Private bag x 1106, Sovenga, 0727 2Next Generation Enterprises and Institutions, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria, 0001
3National Institute of Theoretical Physics, NITheCS, Gauteng
Abstract
In this work, we present the first principles calculations for structural, electronic and optical properties of orthorhombic LiAlS2 under hydrostatic pressure using plane-wave ultrasoft-pseudopotential method within the framework of density functional theory (DFT) as implemented in CASTEP in Material Studio package. The exchange-correlation potential is treated with generalized gradient approximation (GGA).The obtained structural parameters are in good agreement with the available results. The pressure-dependent lattice and elastic constants are obtained using the optimization method. The calculated band structure and density of states predict LiAlS2 to be an insulator with a direct band of 4.21 eV which agrees very well with the theoretical calculation of 4.11 eV. Furthermore, the calculated optical spectra such as absorption, and reflectivity are presented and the results are discussed.
Level for award;(Hons, MSc, PhD, N/A)?
Hons
| Apply to be considered for a student ; award (Yes / No)? | Yes |
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