aalto1 untyped-item.component.html
First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path
Loading...
Access rights
© 2014 American Physical Society (APS). This is the accepted version of the following article: Zelený, M. & Sozinov, A. & Straka, L. & Björkman, T. & Nieminen, Risto M. 2014. First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path. Physical Review B. Volume 89, Issue 18. 184103/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.89.184103, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.184103.
Final published version
URL
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Major/Subject
Mcode
Degree programme
Language
en
Pages
184103/1-9
Series
Physical Review B, Volume 89, Issue 18
Abstract
The influence of Co and Cu doping on Ni-Mn-Ga Heusler alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. Single-element doping and simultaneous doping by both elements are investigated in Ni50−xCoxMn25−yGa25−zCuy+z alloys, with dopant concentrations x,y, and z up to 7.5 at. %. Doping with Co in the Ni sublattice decreases the (c/a)NM ratio of the nonmodulated (NM) martensite, but it simultaneously increases the cubic phase stability with respect to the NM phase. Doping with Cu in the Mn or in Ga sublattices does not change the (c/a)NM ratio significantly and it decreases the cubic phase stability. For simultaneous doping by Co in the Ni sublattice and Cu in the Mn or Ga sublattices, the effects of the individual dopants are independent and about the same as for the single-element doping. Thus, the (c/a)NM ratio can be adjusted by Co doping while the phase stability can be balanced by Cu doping, resulting in stable martensite with a reduced (c/a)NM. The local stability of the cubic phase with respect to the tetragonal deformation can be understood on the basis of a density-of-states analysis.
Description
Other note
Citation
Zelený, M. & Sozinov, A. & Straka, L. & Björkman, T. & Nieminen, Risto M. 2014. First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path. Physical Review B. Volume 89, Issue 18. 184103/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.89.184103.