naa a22 4500 510772471 CHVBK 20180411083219.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s11837-013-0757-2 doi (NATIONALLICENCE)springer-10.1007/s11837-013-0757-2 Interaction of Phase Transformation and Magnetic Properties of Heusler Alloys: A Density Functional Theory Study [Elektronische Daten] [Peter Entel, Markus Gruner, Denis Comtesse, Manfred Wuttig] The structural, electronic, and magnetic properties of functional Ni-Mn-Z (Z=Ga, In, Sn, and Sb) Heusler alloys are studied by first-principles and Monte Carlo tools. The ab initio calculations give a basic understanding of the underlying physics that are associated with the complex magnetic behavior arising from the competition of ferromagnetic and antiferromagnetic interactions with increasing chemical disorder in the super cell. This complex magnetic ordering is the driving mechanism of structural transformations. It also essentially determines the multifunctional properties of the Heusler alloys such as magnetic shape-memory and magnetocaloric effects. The thermodynamic properties can be calculated by using the ab initio magnetic exchange parameters in finite-temperature Monte Carlo simulations. The experimental entropy and specific heat changes across the magnetostructural transition are accurately reproduced by the Monte Carlo simulations. The predictive power of the first-principles calculations allows one to optimize the functional features by choosing optimal compositions. The Minerals, Metals & Materials Society, 2013 Entel Peter Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany aut Gruner Markus Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany aut Comtesse Denis Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany aut Wuttig Manfred Department of Materials Science and Engineering, University of Maryland, 20742, College Park, MD, USA aut JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1540-1549 1047-4838 65:11<1540 2013 65 11837 https://doi.org/10.1007/s11837-013-0757-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11837-013-0757-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Entel Peter Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany aut NATIONALLICENCE 700 1- Gruner Markus Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany aut NATIONALLICENCE 700 1- Comtesse Denis Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany aut NATIONALLICENCE 700 1- Wuttig Manfred Department of Materials Science and Engineering, University of Maryland, 20742, College Park, MD, USA aut NATIONALLICENCE 773 0- JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1540-1549 1047-4838 65:11<1540 2013 65 11837 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer