TY - JOUR

T1 - First principles study of induced magnetic moments in Fe 1-xMx disordered alloys and in Fe/M (0 0 1) superlattices with M = V, Nb, Ta, Mo

AU - Shelyapina, M. G.

AU - Fruchart, D.

AU - Hlil, E. K.

AU - Skryabina, N.

AU - Toboła, J.

AU - Wolfers, P.

N1 - Funding Information: This work was supported by the French scheme of exchange TEMPRA (University of Grenoble, Cracow and St. Petersbourg), for which one of us (M.S.) was granted by the Région Rhône-Alpes. It was supported also by the Ministry of Education of the Russian Federation under the grants no. 07.02.021 and 02-2.0-24.

PY - 2004/11/30

Y1 - 2004/11/30

N2 - In this paper, we report on a theoretical study of magnetic couplings in Fe1-xMx disordered bulk alloys and in Fe/M (001) superlattices (with M = V, Nb, Ta and Mo). The calculations were carried out using the charge and spin self-consistent Korringa-Kohn-Rostoker method combined with coherent-potential-approximation (KKR-CPA). For Fe 1-xVx, site-decomposed magnetic moments were calculated according to two different models of completely and semi disordered alloys. For all the considered transition metals M, an antiferromagnetic (AF) coupling between the Fe and the M magnetic moments was determined. For small concentrations x (d-impurity in bcc Fe metal), the induced magnetic moment on the M atom is of -1.37μB for V and of about -0.6μB for M = Nb, Ta and Mo. The Fe magnetic moment was found to be 2.31μ B, equal to that of pure bcc metal. When x increases up to 0.28, the Fe magnetic moment does not change noticeably, while the induced M magnetic moment decreases more dramatically, e.g. for M = V and Mo. Then, Fe 5/M1 and Fe4/M2 multilayered systems were considered. In all cases, an AF coupling between the Fe and M layers was derived, whose strength decreases from V to Mo atoms. The impact of the interface interdiffusion on the induced M and reduced Fe magnetic moments in Fe5/M1 and Fe4/M2 was also studied. The atom interdiffusion leads to an increase in the total and average iron magnetic moments, while the induced magnetic moment increases for M = V and remains constant for the other atoms.

AB - In this paper, we report on a theoretical study of magnetic couplings in Fe1-xMx disordered bulk alloys and in Fe/M (001) superlattices (with M = V, Nb, Ta and Mo). The calculations were carried out using the charge and spin self-consistent Korringa-Kohn-Rostoker method combined with coherent-potential-approximation (KKR-CPA). For Fe 1-xVx, site-decomposed magnetic moments were calculated according to two different models of completely and semi disordered alloys. For all the considered transition metals M, an antiferromagnetic (AF) coupling between the Fe and the M magnetic moments was determined. For small concentrations x (d-impurity in bcc Fe metal), the induced magnetic moment on the M atom is of -1.37μB for V and of about -0.6μB for M = Nb, Ta and Mo. The Fe magnetic moment was found to be 2.31μ B, equal to that of pure bcc metal. When x increases up to 0.28, the Fe magnetic moment does not change noticeably, while the induced M magnetic moment decreases more dramatically, e.g. for M = V and Mo. Then, Fe 5/M1 and Fe4/M2 multilayered systems were considered. In all cases, an AF coupling between the Fe and M layers was derived, whose strength decreases from V to Mo atoms. The impact of the interface interdiffusion on the induced M and reduced Fe magnetic moments in Fe5/M1 and Fe4/M2 was also studied. The atom interdiffusion leads to an increase in the total and average iron magnetic moments, while the induced magnetic moment increases for M = V and remains constant for the other atoms.

KW - Electronic structure calculations

KW - Fe/M superlattices

KW - Magnetism of Fe based alloys

UR - http://www.scopus.com/inward/record.url?scp=7644235597&partnerID=8YFLogxK

U2 - 10.1016/j.jallcom.2004.04.036

DO - 10.1016/j.jallcom.2004.04.036

M3 - Conference article

VL - 383

SP - 157

EP - 161

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

IS - 1-2

T2 - 14th International Conference on Solid Compounds of Transition Elements (SCTE 2003)

Y2 - 6 July 2003 through 11 July 2003

ER -