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Materials physics and mechanics Peter the Great St. Petersburg Polytechnic University
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Articles by keywords "DFT"

First-principles investigations of physical properties of Nd doped FeSi compound

Aman Kumar Kumar R. Kumar R. Anuj Kumar Nautiyal V.K. Iram N.
  • Year: 2024
  • Volume: 52
  • Issue: 4
  • 46
  • 2480
  • Pages: 23-32

Ab initio study of Hydrogen and Lithium behaviors in Cu2O

Larabi A. Mebarki M. Abdellaoui I. Mahmoudi A. Merazga S. Gabouze N.
  • Year: 2023
  • Volume: 51
  • Issue: 4
  • 29
  • 1353
  • Pages: 172-185

Ab initio calculations of electronic band structure of ideal and defective CdMnS

Mehrabova M.A. Panahov N.T. Hasanov N.H.
  • Year: 2022
  • Volume: 48
  • Issue: 3
  • 22
  • 1647
  • Pages: 419-427

Comparative study of adsorption of ozone molecule on pristine and Si doped Single Wall Carbon Nanotube by density functional theory

R.G. Atram M.R. Sonawane
  • Year: 2019
  • Volume: 42
  • Issue: 3
  • 12
  • 2359
  • Pages: 280-287

Ab initio studies of silver precursor for febid: Ag(PMe3)n n=2,3,4

Jelena Tamuliene
  • Year: 2018
  • Volume: 39
  • Issue: 1
  • 3
  • 1848
  • Pages: 21-26