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Intellectual Merit

Magnetic Properties from First-principles Juan E. Peralta, Central Michigan University, DMR 0906617. Intellectual Merit

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Intellectual Merit

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  1. Magnetic Properties from First-principlesJuan E. Peralta, Central Michigan University, DMR 0906617 • Intellectual Merit • We work on the development of computational tools for the evaluation of magnetic parameters with focus on magnetic exchange couplings and magnetic anisotropy energy. The main findings of the activities during the first year of the award are: • Real-space range separation of Hartree-Fock exchange in hybrid density functionals can be used to improve the description of magnetic systems. • Density matrix-based model functionals (Rung 3.5) can predict magnetic exchange couplings and magnetic spin densities with accuracy • intermediate between semilocal and hybrid functionals. • Transition-metal dimers exhibit large magnetic anisotropy energy, although not as large as reported by other authors. (a) • Snapshots of two projects: • Difference between calculated and experimental magnetic exchange couplings with the PBEh functional for varying admixtures of HFX/DFTX. • Bimetallic complex “CAVXUS” use as part of a large set of complexes to assess the performance of different models. (b)

  2. Magnetic Properties from First-principlesJuan E. Peralta, Central Michigan University, DMR 0906617 • Broader Impacts • Three undergraduate students (Williams, Horace, and Rethman) contributed to the projects. • Jordan Phillips (supported by this grant) is making progress towards his graduation. He is starting his third year and he has lead the publication of three papers. • Two female undergraduate students joined the group and are working on their senior project. • The PI co-advises the Mount Pleasant chapter of the Society of Physics Students (SPS). The SPS is actively engaged in outreach activities involving local K-12 students. • Our work is disseminated through peer-reviewed publications. • We collaborate with researchers from Israel (O. Hod), Argentina (J. I. Melo), and Mexico (A. H. Romero). Members of the group working with the PI. SPS group picture

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