4. Conclusions
In this work, we addressed the electronic, elastic, mechanical, optical
and magnetic properties of Rh2MnX (X=Ti, Hf, Sc, Zr, Zn)
Heusler alloys by employing DFT with CASTEP code. From the attained
results of this study, we can draw and summarize the following
conclusions:
- According to our obtained elastic data
Rh2MnX (X=Ti,
Hf, Sc, Zr, Zn) Heusler alloys are mechanically stable.
- As another significant finding of our elastic constants data,
Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys show
ductile mechanical character.
- Vickers’s hardness scale of the surveyed alloys follows the order of
Ti> Sc> Zr> Hf>
Zn.
- The analysis of Poisson’s ratios of these alloys denotes that
Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys have
metallic bonding.
- The calculated spin up (↑) and spin down (↓) electronic bands are
composed of intersecting valence and conduction bands which is another
clear proof of the metallic behavior of Rh2MnX (X=Ti,
Hf, Sc, Zr, Zn) Heusler alloys. Electronic band structures also reveal
the existing conductivity of Rh2MnX (X=Ti, Hf, Sc, Zr,
Zn) Heusler alloys mostly emerges from the large d-electron
contributions of these alloys.
- Optical properties data also support and agree with the results of
elastic and electronic band structure findings of
Rh2MnX (X=Ti,
Hf, Sc, Zr, Zn) Heusler alloys with typical metallic conductivity and
loss function peaks.
7. All Rh2MnX alloys exhibit strong ferromagnetic
ordering. follow Total magnetic moment (µB) rank is Ti
> Zr > Hf > Sc > Zn
and vary from µB = 3.40 to 4.82. Our results for
µB are also reasonable with prior theoretical data of
Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys.