Structural and electronic properties and phonons of platinum nitrides by density functional theory (CROSBI ID 172316)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Prafulla, Jha K. ; Sanjay, Gupta D. ; Sanjeev, Gupta K. ; Kirin, Davor
engleski
Structural and electronic properties and phonons of platinum nitrides by density functional theory
Using first principles calculations, we provide here a unified study of structural and electronic properties along with frequency of phonon modes at some high-symmetry points of the Brillouin zone for the noble metal nitride platinum nitride (PtN) by using PWSCF code. Our calculations are performed for two phases viz. zincblende and rocksalt. The present study predicts the zincblende structure as the most probable crystal structure out of two, besides it being metallic. The calculated structural and electronic properties and zone centre phonon modes are in good agreement with the experimental and other calculated data.
Density functional theory; noble metal nitride; electronic structure; phonons
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Podaci o izdanju
25 (11)
2011.
1543-1551
objavljeno
0217-9792
10.1142/S0217979211100382