Papers by Author: Markus E. Gruner

Abstract: 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.

Abstract: 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.

Abstract: The Ni-Mn-Ga shape memory alloy displays the largest shape change of all known magnetic Heusler alloys with a strain of the order of 10% in an external magnetic field of less than one Tesla. In addition, the alloys exhibit a sequence of intermediate martensites with the modulated structures usually appearing at c/a < 1 while the low-temperature non- modulated tetragonal structures have c/a > 1. Typically, in the Ni-based alloys, the martensitic transformation is accompanied by a systematic change of the electronic structure in the vicinity of the Fermi energy, where a peak in the electronic density of states from the non-bonding Ni states is shifted from the occupied region to the unoccupied energy range, which is associated with a reconstruction of the Fermi surface, and, in most cases, by pronounced phonon anomalies. The latter appear in high-temperature cubic austenite, premartensite but also in the modulated phases. In addition, the modulated phases have highly mobile twin boundaries which can be rearranged by an external magnetic field due to the high magnetic anisotropy, which builds up in the martensitic phases and which is the origin of the magnetic shape memory effect. This overall scenario is confirmed by first-principles calculations.