View Article |
Vacancy formation energy in disodium oxide at 0K
V. P. Saleel Ahammad Saleel1, R. D. Eithiraj2.
A first-principles investigation for disodium oxide in a cubic lattice with Na+ defect, Face
center defect, Na+ and O- vacancy, has been carried out by the PWscf (plane-wave selfconsistent field) approach with standard local-density approximation (LDA) and
generalized gradient approximation (GGA). The total energy, lattice constant, volume
variations, cation defect, anion defect, vacancy defect and vacancy energy formation are
calculated with relaxed supercell structure 1x1x1 of disodium oxide.The calculated total
energy increases by increasing vacancy in supercell structure. O- vacancy formation
energy is higher than the Na+ vacancy formation energy.
Affiliation:
- Vellore Institute of Technology, Vellore, India
- Vellore Institute of Technology, Vellore, India
Download this article (This article has been downloaded 42 time(s))
|
|
Indexation |
Indexed by |
MyJurnal (2021) |
H-Index
|
2 |
Immediacy Index
|
0.000 |
Rank |
0 |
Indexed by |
Scopus 2020 |
Impact Factor
|
CiteScore (1.3) |
Rank |
Q3 (Electrical and Electronic Engineering)) Q4 (Electronic, Optical and Magnetic Materials) |
Additional Information |
SJR (0.298) |
|
|
|