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.
Keywords : Full Heusler; electronic; elastic; magnetic;
optical; DFT.
*Corresponding author
Telephone: +90 (312) 623 73 94 Fax: +90 (312) 622 85 73
E-mail: eguler71@gmail.com
Introduction
After their discovery by F. Heusler [1,2] in 1903, Heusler alloys
became an indispensable group of materials for rapidly developing
technology with their widespread use [3-10]. For example, they are
excellent candidates for spintronics, shape memory alloys, ferroics,
magneto-caloric materials, skyrmions, etc. [11]. In general, Heusler
alloys classify into four main structural groups as full Heusler alloys,
half Heusler alloys, inverse Heusler alloys and quaternary Heusler
alloys [11]. From them, two main groups of Heusler alloys exist with
face-cantered cubic crystal structure with composition ranges of XYZ
(half-Heusler) or X2YZ (full Heusler), where X and Y are
transition metals and Z is a p-block element the periodic table.
Besides, inverse Heusler alloys emerge with the formula
X2YZ where Y element has a larger valence than the X
element exhibiting Slater-Pauling behavior [12, 13]. In the last
category, quaternary Heusler alloys have the form of XX’YZ and composed
of different transition elements where the valence of X is higher than
the valence of X’ which is higher than the valance of Y.
Because of their remarkable properties, all four groups of Heusler
alloys have been subjected to many diverse theoretical studies up to
date [14-20]. However, although much efforts have been spent on
different types of Heusler alloys [21-24], it is still necessary to
clarify and understand the basic physical aspects of these alloys.
Despite the Rh2MnX (X=Ti, Hf, Sc, Zr, Zn) novel magnetic
Heusler alloys are first reported by Stefano et al. [25] in 2017,
there are still only a few studies [26, 27-28] on these alloys. So,
in this work, we focused on the electronic, elastic, mechanical, optical
and magnetic properties of (X=Ti, Hf, Sc, Zr, Zn) Heusler alloys to
contribute to the lacking literature of Rh2MnHf,
Rh2MnSc, Rh2MnSc,
Rh2MnzZr and Rh2MnZn Heusler alloys.
Hereafter, we present the computational details of this work in Section
2. As well, Section 3. of the paper imparts the result and discussion
part in detail where Section 4. yields and summarizes the important
findings of our work with conclusions. As far as we know, this is the
first detailed theoretical work performed on the electronic, elastic,
mechanical, optical and magnetic properties of Rh2MnX
alloys. Therefore, this study may be useful for the scant experimental
researches of these alloys in the next future.