Articles by keywords "DFT"
First-principles calculations to investigate structural, electronic, and optical properties of Na doped TaO₃ perovskite
- Year: 2026
- Volume: 54
- Issue: 4
- 5
- 60
- Pages: 108-123
First-principles investigations of physical properties of Nd doped FeSi compound
- Year: 2024
- Volume: 52
- Issue: 4
- 56
- 3688
- Pages: 23-32
Ab initio study of Hydrogen and Lithium behaviors in Cu2O
- Year: 2023
- Volume: 51
- Issue: 4
- 35
- 2489
- Pages: 172-185
Ab initio calculations of electronic band structure of ideal and defective CdMnS
- Year: 2022
- Volume: 48
- Issue: 3
- 22
- 2801
- Pages: 419-427
Comparative study of adsorption of ozone molecule on pristine and Si doped Single Wall Carbon Nanotube by density functional theory
- Year: 2019
- Volume: 42
- Issue: 3
- 15
- 3576
- Pages: 280-287
Ab initio studies of silver precursor for febid: Ag(PMe3)n n=2,3,4
- Year: 2018
- Volume: 39
- Issue: 1
- 3
- 2975
- Pages: 21-26