摘要
Elastic properties of platinum nitride （PtN） are studied by first-principles calculations with the fully relativistic full potential linearized augmented plane-wave （LAPW） method, the plane-wave ultrasoft pseudopotential （PWPP） and the projector-augmented wave （PAW） methods. The results reveal that： （1） the scalar relativistic scheme is sufficient to treat the valence electronic structure, i.e. the spin-orbit effect has little effect on the bulk modulus value of platinum nitride; （2） the all-electron full potential method is no more accurate than the pseudopotential and PAW-based methods when calculating the lattice constant and bulk modulus properties of the platinum nitride; （3） platinum nitride in zinc-blende structure is unstable and its crystal structure is still an open problem.
Elastic properties of platinum nitride （PtN） are studied by first-principles calculations with the fully relativistic full potential linearized augmented plane-wave （LAPW） method, the plane-wave ultrasoft pseudopotential （PWPP） and the projector-augmented wave （PAW） methods. The results reveal that： （1） the scalar relativistic scheme is sufficient to treat the valence electronic structure, i.e. the spin-orbit effect has little effect on the bulk modulus value of platinum nitride; （2） the all-electron full potential method is no more accurate than the pseudopotential and PAW-based methods when calculating the lattice constant and bulk modulus properties of the platinum nitride; （3） platinum nitride in zinc-blende structure is unstable and its crystal structure is still an open problem.
基金
Supported by tile National Natural Science Foundation of China under Grant Nos 10299041 and 50325103.
