213
Views
14
CrossRef citations to date
0
Altmetric
Part A: Materials Science

Theoretical study of structural, electronic and lattice dynamical properties of novel AlNiP half-Heusler alloy

ORCID Icon, &
Pages 2785-2801 | Received 08 Apr 2020, Accepted 01 Jul 2020, Published online: 14 Jul 2020
 

ABSTRACT

In this work, the structural, electronic, and dynamical properties of novel half-Heusler (HH) alloy AlNiP are studied by applying first-principles density functional theory (DFT). The structural properties of AlNiP in the LiAlSi-type crystal structure with three different phases (α-phase, β-phase, and γ-phase) in different atomic arrangements are explored. The ‘γ-phase’ of AlNiP is found to be energetically stable among three. Moreover, the calculated ferromagnetic (FM), non-magnetic (NM) and anti-ferromagnetic (AFM) state for AlNiP favours the ‘NM’ state. The overlapping of the valence band and conduction band signifies the metallic characteristics of the alloy at 0 GPa and high pressure 38 GPa. The lattice dynamics of novel HH alloy AlNiP have also been investigated by applying DFT followed by density functional perturbation theory (DFPT). The phonon calculation suggests the face-centred cubic phase of HH alloy AlNiP is stable at ambient condition and also at high pressure of 38 GPa. For the confirmation of this stability, the phonon density of states has also been calculated at zero and higher value of pressure. The calculated results are further interpreted in the light of the similar type of alloys.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.