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First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys
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  • Emre GÜLER,
  • Melek GÜLER,
  • Şule Uğur,
  • Gökay Uğur
Emre GÜLER
Ankara Haci Bayram Veli University
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Melek GÜLER
Ankara Haci Bayram Veli University
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Şule Uğur
Faculty of Science
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Gökay Uğur
Faculty of Science
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Abstract

    We report the electronic, elastic, mechanical, optical and magnetic properties of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys performed within density functional theory (DFT). The generalized gradient approximation (GGA) was used for calculations in the context of the Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy treatment. The computed elastic constants and elastic moduli show that all investigated alloys are mechanically stable and ductile. It has been found that the magnitudes of the theoretical Vickers hardness values of these alloys are in the range of Ti> Sc> Zr> Hf> Zn. Also, a typical metallic behavior is obtained for all alloys after agreement of mechanical, electronic and optical data. On the other side, all alloys show strong ferromagnetic ordering following the magnetic moment ( µB ) rank of Ti > Zr > Hf > Sc > Zn. Our calculated µB data also agree well with the former theoretical results of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys.

Peer review status:ACCEPTED

21 Nov 2020Submitted to International Journal of Quantum Chemistry
23 Nov 2020Submission Checks Completed
23 Nov 2020Assigned to Editor
23 Nov 2020Reviewer(s) Assigned
23 Nov 2020Review(s) Completed, Editorial Evaluation Pending
23 Nov 2020Editorial Decision: Revise Minor
23 Nov 20201st Revision Received
24 Nov 2020Assigned to Editor
24 Nov 2020Submission Checks Completed
25 Nov 2020Reviewer(s) Assigned
12 Dec 2020Review(s) Completed, Editorial Evaluation Pending
14 Dec 2020Editorial Decision: Revise Minor
16 Dec 20202nd Revision Received
17 Dec 2020Submission Checks Completed
17 Dec 2020Assigned to Editor
17 Dec 2020Reviewer(s) Assigned
17 Dec 2020Review(s) Completed, Editorial Evaluation Pending
17 Dec 2020Editorial Decision: Accept