Szczegóły publikacji
Opis bibliograficzny
Theoretical study of structural stability and magnetism in the $Pd_{3}Mn$ antiphase / Janusz TOBOLA, Pierre Pécheur // Journal of Alloys and Compounds ; ISSN 0925-8388 . — 2001 — vols. 317–318, s. 428–432. — Bibliogr. s. 432. — SCTE2000 : the 13th international conference on Solid Compounds of Transition Elements : Stresa 4–7 April 2000
Autorzy (2)
- AGHToboła Janusz Stefan
- Pécheur Pierre
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 7181 |
|---|---|
| Data dodania do BaDAP | 2001-12-07 |
| Tekst źródłowy | URL |
| DOI | 10.1016/S0925-8388(00)01421-3 |
| Rok publikacji | 2001 |
| Typ publikacji | referat w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Alloys and Compounds |
Abstract
Relative stability of L1(2), D0(22) and D0(23) structures as well as magnetic properties are studied in the Pd3Mn antiferromagnet using the Korringa-Kohn-Rostoker band structure calculations within the local-spin-density approach. The D0(23) phase of Pd3Mn is found to be the most stable from the total energy analysis if accounting for the spin-polarisation. The equilibrium lattice constant in D0(23) lies between a(eq) of the L1(2) and D0(22) phases, being about 1% larger than the experimental value. Noteworthy, the total energies of the ferromagnetic D0(22) and D0(23) phases of Pd3Mn markedly approach, when going down to the experimental lattice constant. In ferromagnetic state of Pd3Mn the following magnetic moments (in mu (B)) 4.08, 0.12, 0.16 and 0.15 are computed on Mn and 4c, 4d and 4e sites of Pd, respectively. In antiferromagnetic state, albeit no magnetic moment on Pd (4d), the KKR values are close to thr ferromagnetic results namely (in mu (B)) 3.99 on Mn, 0.18 on Pd (4c) and 0.16 on Pd (4e). The electronic structure and magnetic properties of Pd3V and Pd(3)Fein the L1(2), D0(22) phases are also reported. The KKR calculations show that the ground state of Pd3V is either magnetic (L1(2)) or non-magnetic (D0(32)). Conversely, Pd3Fe exhibits ferromagnetic properties in both crystal structures with the Fe and Pd magnetic moments (in mu (B)) 3.28, 0.29 and 3.22, 0.22, 0.26 in L1(2) and D0(22), respectively. Both structural and magnetic properties derived from the band structure KKR calculations generally correspond well to the experimental data.
