Title Effect of doping and elastic properties in $(Mn,Fe)_{2}$(Si,P)Effect of doping and elastic properties in $(Mn,Fe)_{2}$(Si,P) Author Roy, P. Torun, Engin de Groot, R.A. Faculty/Department Faculty of Sciences. Physics Research group Condensed Matter Theory Publication type article Publication 2016 2016 Subject Physics Source (journal) PHYSICAL REVIEW B Volume/pages 93(2016):9, 8 p. ISSN 2469-9950 Article Reference 094110 ISI 000372712100001 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000372712100001&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000372712100001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Full text (open access) https://repository.uantwerpen.be/docman/irua/f191e6/133192.pdf Handle