First-Principles Theoretical Study on Electronic Band Structure of Diamond and Graphite
S. G. Abdu, M. A. Adamu, M. Y. Onimisi
Asian Journal of Physical and Chemical Sciences · pp. 1–7 · Published 7 Jun 2018
10.9734/AJOPACS/2018/41779Abstract
The total ground state energy and electronic band structure of Graphite and Diamond were calculated in this work using FHI-aims (Fritz Haber Institute ab initio molecular simulations) Density Functional Theory (DFT) code. The density functionals used are the generalised gradient functional PBE, and PBE+vdW approach as defined by Tkatchenko and Scheffler. The results obtained from the computations of the ground state energies of diamond and graphite were -2056.898408114 eV and -2061.703700984 eV respectively. Similarly, the results obtained from the calculations of the electronic band gaps of graphite and diamond were 0.0 eV and 5.56369215 eV, respectively. These are in good agreement when compared to the experimental values of 0eV and 5.48eV. These band gaps are within reasonable percentage errors of 0.0% and 1.46% respectively. This shows that DFT has overestimated the band gap of diamond by 0.08 eV in our computations.
Cited by 0
No indexed citations yet.
Related research
- Cluster Ions in Vapour over Calcium Dichloride: Theoretical Study of Geometrical Structure and Vibrational Spectra — shares topic coverage
- DFT Calculations on Corrosion Inhibition of Aluminum by Some Carbohydrates — shares topic coverage
- Computational Study on 4-Amino-3-Hydroxynaphthalene-1-Sulfonic Acid (AHNSA) — shares topic coverage
- A Theoretical Study of the Relationships between Electronic Structure and Inhibitory Effects of Caffeine Derivatives on Neoplastic Transformation — shares topic coverage
- Effect of Substituents on Methylenecyclobutane / 1-Methylcyclobutene System — shares topic coverage
Article metrics
Real usage data collected on this platform.
0
Page views
0
PDF downloads
0
Outbound clicks
0
Citations
Views by country
Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".
No views recorded yet.
Traffic sources
Referring site, by host.
No traffic recorded yet.
Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.