Electronic structure anisotropy and d-configuration in Ni-based materials.

Electronic structure and elastic properties of the Ni3X (X=Mn, Al, Ga, Si, Ge) intermetallics.

First-principles total-energy electronic structure calculations based on the full-potential linear-muffin-tinorbital method have been used to study the electronic and mechanical properties of the L12-type ordered nickel-based intermetallics Ni3X ~X5Mn, Al, Ga, Si, Ge!. The calculated values for the equilibrium volume and elastic properties are generally in good agreement with experiments. The l...

Tight- binding study of electronic band structure of anisotropic honeycomb lattice

 The two-dimensional structure of graphene, consisting of an isotropic hexagonal lattice of carbon atoms, shows fascinating electronic properties, such as a gapless energy band and Dirac fermion behavior of electrons at fermi surface. Anisotropy can be induced in this structure by electrochemical pressure. In this article, by using tight-binding method, we review anisotropy effects in the elect...

Pushing the limits of magnetic anisotropy in trigonal bipyramidal Ni(ii)† †Electronic supplementary information (ESI) available. CCDC 1059709. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc02854j Click here for additional data file. Click here for additional data file.

Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials

Rodrigues, D. C. M. 2017. Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1510. 39 pp. Uppsala: Acta Universitatis Upsaliensis. ISBN 978-91-554-9903-7. The theoretical studies of several magnetic materials are presented in this thesis. To each of them, it was investi...

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

We study Ni 80 Fe 20-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 magnetocrys-talline anisotropy, K, and magnetostriction, λ, of Ni-rich Ni-Fe alloys vary with the addition of small amounts of non-magnetic transition metals, Cu and Mo...