Version 1
: Received: 2 July 2023 / Approved: 4 July 2023 / Online: 4 July 2023 (08:50:24 CEST)
How to cite:
Enaroseha, O.; Oyibo, O.; Isioma M. EZEH, I.; OSIGA – AIBANGBEE, D. Phonon Dispersion Curves of Silver (Ag) and Gold (Au): Application of Density Functional Theory and Inter – Atomic Force Constant. Preprints2023, 2023070166. https://doi.org/10.20944/preprints202307.0166.v1
Enaroseha, O.; Oyibo, O.; Isioma M. EZEH, I.; OSIGA – AIBANGBEE, D. Phonon Dispersion Curves of Silver (Ag) and Gold (Au): Application of Density Functional Theory and Inter – Atomic Force Constant. Preprints 2023, 2023070166. https://doi.org/10.20944/preprints202307.0166.v1
Enaroseha, O.; Oyibo, O.; Isioma M. EZEH, I.; OSIGA – AIBANGBEE, D. Phonon Dispersion Curves of Silver (Ag) and Gold (Au): Application of Density Functional Theory and Inter – Atomic Force Constant. Preprints2023, 2023070166. https://doi.org/10.20944/preprints202307.0166.v1
APA Style
Enaroseha, O., Oyibo, O., Isioma M. EZEH, I., & OSIGA – AIBANGBEE, D. (2023). Phonon Dispersion Curves of Silver (Ag) and Gold (Au): Application of Density Functional Theory and Inter – Atomic Force Constant. Preprints. https://doi.org/10.20944/preprints202307.0166.v1
Chicago/Turabian Style
Enaroseha, O., Isioma Isioma M. EZEH and Damaris OSIGA – AIBANGBEE. 2023 "Phonon Dispersion Curves of Silver (Ag) and Gold (Au): Application of Density Functional Theory and Inter – Atomic Force Constant" Preprints. https://doi.org/10.20944/preprints202307.0166.v1
Abstract
The Computational theoretical techniques using first principle which make use of the density functional theory as implemented by quantum expresso as well as inter – atomic force constant (IFC) techniques (Born-von Jarman) were used to investigate the phonon dispersion curves of Silver (Ag) and Gold (Au) The results obtained show that for Au, the extension to 1 – 6th neighbour gave slightly close agreement with the experimental phonon dispersions when compared to the 1 – 5th neighbor at WT and LL symmetry points. The percentage error for Au at WT are 2.5% and 2.9% ; at point LL we obtained 0.6% and 0.7% respectively. The Local density Approximation (LDA) results for Ag underestimates the lattice with about 1.6% while the Generalized Gradient Approximation (GGA) overestimates it by 1.9%.
Keywords
phonon; quantum expresso; Eigen – value; silver (Ag); gold (Au)
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
