Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite.
In: Modern Physics Letters B, Jg. 33 (2019-10-20), Heft 29, S. N.PAG- (11S.)
academicJournal
Zugriff:
The structural, elastic, electronic and magnetic properties of the cubic PtONa 3 anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+ U , where U is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants (C i j) show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+ U and mBJ-GGA approaches. These results make PtONa 3 a promising candidate for spintronics applications. [ABSTRACT FROM AUTHOR]
Titel: |
Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite.
|
---|---|
Autor/in / Beteiligte Person: | Youb, Oum Elkheir ; Aziz, Zoubir ; Meghoufel, Feyza Zahira ; Boubdellah, Bouadjemi ; Chenine, Djoher ; Lantri, Tayeb ; Terkhi, Sabria |
Zeitschrift: | Modern Physics Letters B, Jg. 33 (2019-10-20), Heft 29, S. N.PAG- (11S.) |
Veröffentlichung: | 2019 |
Medientyp: | academicJournal |
ISSN: | 0217-9849 (print) |
DOI: | 10.1142/S0217984919503627 |
Schlagwort: |
|
Sonstiges: |
|