An ab-initio theoretical investigation of the soft-magnetic properties of permalloys

We study Ni80Fe20-based permalloys with the relativistic spin-polarized Korringa-Kohn-Rostoker electronic structure method. Treating the compositional disorder with the coherent potential approximation, we investigate how the magnetocrystalline anisotropy, K, and magnetostriction, lambda, of Ni-rich Ni-Fe alloys vary with the addition of small amounts of non-magnetic transition metals, Cu and Mo. From our calculations we follow the trends in K and lambda and find the compositions of Ni-Fe-Cu and Ni-Fe-Mo where both are near zero. These high permeability compositions of Ni-Fe-Cu and Ni-Fe-Mo match well with those discovered experimentally. We monitor the connection of the magnetic anisotropy with the number of minority spin electrons, Nmin. By raising Nmin via artificially increasing the band-filling of Ni80Fe20, we are able to reproduce the key features that underpin the magnetic softening we find in the ternary alloys. The effect of band-filling on the dependence of magnetocrystalline anisotropy on atomic short-range order in Ni80Fe20 is also studied. Our calculations, based on a static concentration wave theory, indicate that the susceptibility of the high permeability of the Ni-Fe-Cu and Ni-Fe-Mo alloys to their annealing conditions is also strongly dependent on the alloys' compositions. An ideal soft magnet appears from these calculations.Comment: 20 pages, 6 figure

Eating soup with nails of pig: thematic synthesis of the qualitative literature on cultural practices and beliefs influencing perinatal nutrition in low and middle income countries.

BACKGROUND: The perinatal period, i.e. pregnancy, childbirth and early infancy, is a significant transition period where the biological and the social strongly intersect. In low and middle-income countries the disease burden arising from the perinatal period, is still substantial. The perinatal period is also a crucial window of opportunity for reducing undernutrition and its long term adverse effects. METHODS: We explored qualitative research conducted in low resource settings around the perinatal continuum over the past two decades, with a particular focus on the ‘cultural’ realm, to identify common themes influencing maternal and infant nutrition. We systematically searched electronic databases from 1990 to 2014, including MEDLINE, EMBASE, PsycINFO, Scopus and Cumulative Index to Nursing and Allied Health Literature, using relevant search terms including traditional beliefs, practices, pregnancy, childbirth, developing countries etc. Adapted Consolidated Criteria for Reporting Qualitative Health Research and Critical Appraisal Skills Programme criteria were used to determine quality of studies. We synthesised the literature thematically, enabled by NVivo 10 software. RESULTS: Most studies showed cultural support for breastfeeding, although most traditional societies delayed breastfeeding due to colostrum being considered ‘dirty’. A range of restrictive practices through pregnancy and the post- partum period were revealed in Asia, Latin America and Africa. There was a strong cultural understanding of the healing power of everyday foods. A wide range of good foods and bad foods continued to have currency through the perinatal continuum, with little consensus between groups of what was beneficial versus harmful. Cross-cutting themes that emerged were 1) the role of the woman/mother/wife as strong and good; 2) poverty restricting women’s nutrition choices; 3) change being constant, but the direction of change unpredictable. CONCLUSIONS: A rich and diverse repertoire of cultural practices and beliefs influenced perinatal nutrition. Results from this synthesis should influence public health policymakers and practitioners, to tailor contextually specific, culturally responsive perinatal nutrition interventions to optimise health and wellbeing of mother-infant dyads. Ideally these interventions should build on culturally sanctioned life affirming behaviours such as breastfeeding, promoting post-partum rest and recovery, while modifying the potentially harmful aspects of other cultural practices in the perinatal period. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s12884-016-0991-z) contains supplementary material, which is available to authorized users

Self-consistent cluster CPA methods and the nested CPA theory

The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations. In this framework one can also treat simultaneously diagonal disorder (in the site-diagonal elements of the Hamiltonian) and non-diagonal disorder (in the bond energies). It proves difficult to obtain reasonable results, free of non-analyticities, for lattices of dimension higher than one (D>1). We show electronic structure results obtained for a Hubbard model, treated in mean field approximation, on a square lattice and a simple cubic lattice, with the simultaneous inclusion of diagonal and non-diagonal disorder. We compare the results obtained using three different methods to treat the problem: a self-consistent 2-site cluster CPA method, the Blackman-Esterling-Berk single-site like extension of the CPA and a nested CPA approach.Comment: 5 pages + 2 figures, to appear in Physica B. Presented at the SCES'99 conference, Nagano, Japan (Aug.'99

Temperature dependent magnetic anisotropy in metallic magnets from an ab-initio electronic structure theory: L1_0-ordered FePt

On the basis of a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy, K, with magnetisation, M, in metallic ferromagnets. We apply the theory to the high magnetic anisotropy material, L1_0-ordered FePt, and find its uniaxial K consistent with a magnetic easy axis perpendicular to the Fe/Pt layering for all M and to be proportional to M^2 for a broad range of values of M. For small M, near the Curie temperature, the calculations pick out the easy axis for the onset of magnetic order. Our results are in good agreement with recent experimental measurements on this important magnetic material.Comment: 4 pages, 2 figure

An augmented space recursion study of the electronic structure of rough epitaxial overlayers

In this communication we propose the use of the Augmented Space Recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces and overlayers. The method can take into account roughness, short-ranged clustering effects, surface dilatation and interdiffusion. We illustrate our method by an application of Fe overlayer on Ag (100) surface.Comment: 22 pages, Latex, 6 postscript figure

Local Charge Excesses in Metallic Alloys: a Local Field Coherent Potential Approximation Theory

Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal. By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields. Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites. Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential. This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property.Comment: 11 pages, 1 table, 7 figure

Relativistic corrections in magnetic systems

We present a weak-relativistic limit comparison between the Kohn-Sham-Dirac equation and its approximate form containing the exchange coupling, which is used in almost all relativistic codes of density-functional theory. For these two descriptions, an exact expression of the Dirac Green's function in terms of the non-relativistic Green's function is first derived and then used to calculate the effective Hamiltonian, i.e., Pauli Hamiltonian, and effective velocity operator in the weak-relativistic limit. We point out that, besides neglecting orbital magnetism effects, the approximate Kohn-Sham-Dirac equation also gives relativistic corrections which differ from those of the exact Kohn-Sham-Dirac equation. These differences have quite serious consequences: in particular, the magnetocrystalline anisotropy of an uniaxial ferromagnet and the anisotropic magnetoresistance of a cubic ferromagnet are found from the approximate Kohn-Sham-Dirac equation to be of order $1/c^2$, whereas the correct results obtained from the exact Kohn-Sham-Dirac equation are of order $1/c^4$ . We give a qualitative estimate of the order of magnitude of these spurious terms

Coulomb Correlations and Magnetic Anisotropy in ordered L10L1_0 CoPt and FePt alloys

We present results of the magneto-crystalline anisotropy energy (MAE) calculations for chemically ordered $L1_0$ CoPt and FePt alloys taking into account the effects of strong electronic correlations and spin-orbit coupling. The local spin density + Hubbard U approximation (LSDA+U) is shown to provide a consistent picture of the magnetic ground state properties when intra-atomic Coulomb correlations are included for both 3$d$ and 5$d$ elements. Our results demonstrate significant and complex contribution of correlation effects to large MAE of these material.Comment: revised version; 4 pages, 2 figure