Antje Dannenberg

Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies

We have calculated surface energies and surface magnetic order of various low-indexed surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using density-functional theory. Our results for the binary systems indicate that elemental, Pt-covered surfaces are preferred over Fe and Co covered and mixed surfaces of the same orientation. The lowest energy orientation for mixed surfaces is the highly coordinated (111) surface. We find Pt-covered (111) surfaces, which can be realized in the

Designing shape-memory Heusler alloys from first-principles

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Fundamental Aspects of Magnetic Shape Memory Alloys: Insights from Ab Initio and Monte Carlo Studies

structure only, to be lower in energy by about 400 meV/atom compared to the mixed

Composition-Dependent Basics of Smart Heusler Materials from First- Principles Calculations

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Basic Properties of Magnetic Shape-Memory Materials from First-Principles Calculations

(111) surface. We conclude that in small nanoparticles this low surface energy can stabilize the

First-principles investigations of multimetallic transition metal clusters

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Phase Diagrams of Conventional and Inverse Functional Magnetic Heusler Alloys: New Theoretical and Experimental Investigations

structure, which is suppressed in bulk alloys. From the interplay of surface and bulk energies, equilibrium shapes of single-crystalline ordered nanoparticles and crossover sizes between the different orderings can be estimated.

First-principles study of the structural stability of L11 order in Pt-based alloys

The phase diagrams of magnetic shape-memory Heusler alloys, in particular, ternary Ni-Mn-Z and quarternary (Pt, Ni)-Mn-Z alloys with Z = Ga, Sn, have been addressed by density functional theory and Monte Carlo simulations. Finite temperature free energy calculations show that the phonon contribution stabilizes the high-temperature austenite structure while at low temperatures magnetism and the band Jahn-Teller effect favor the modulated monoclinic 14M or the nonmodulated tetragonal structure. The substitution of Ni by Pt leads to a series of magnetic shape-memory alloys with very similar properties to Ni-Mn-Ga but with a maximal eigenstrain of 14%.

First-principles and Monte Carlo study of magnetostructural transition and magnetocaloric properties of Ni2+xMn1-xGa

Ferromagnetic Heusler alloys like Ni-Mn-Z (Z = Al, Ga, In, Sn, Sb), which undergo a martensitic phase transformation, are on the edge of being used in technological applications involving actuator and magnetocaloric devices. The other class of ferromagnetic full Heusler alloys like Co-Mn-Z (Z = Al, Si, Ga, Ge, Sn) not undergoing a structural phase transition, are half-metals (in contrast to the Ni-based systems) with high spin polarization at the Fermi level and are of potential importance for future spintronics devices. On the basis of recent ab initio calculations, we highlight the main differences between the two classes of Heusler based materials.

A First‐Principles Investigation of the Compositional Dependent Properties of Magnetic Shape Memory Heusler Alloys

The structural and magnetic order are the decisive elements which vastly determine the properties of smart ternary intermetallics such as X2YZ Heusler alloys. Here, X and Y are transition metal elements and Z is an element from the III-V group. In order to give a precise prescription of the possibilities to optimize the magnetic shape memory and magnetocaloric effects of these alloys, we use density functional theory calculations. In particular, we outline how one may find new intermetallics which show higher Curie and martensite transformation temperatures when compared with the prototypical magnetic shape-memory alloy Ni2MnGa. Higher operation temperatures are needed for technological applications at elevated temperatures.