First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn ₂ PtCo Heusler alloy

Abstract

Summary The structural, electronic, magnetic, mechanical and thermodynamic properties of the Mn2PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT). The cohesive energies confirm the Cu2MnAl‐prototype structure of Mn2PtCo with the ferromagnetic phase. The spin polarized electronic band profile of the Mn2PtCo exhibits its metallic character by considering the generalized gradient approximation (GGA) and modified Becke‐Johnson (GGA‐mBJ) approximation in the calculations. The magnetic moment is calculated to ~9 μB and it is in accordance with the Slater‐Pauling rule. From the analysis of mechanical properties the brittle nature is anticipated. Further to seek the applications of Mn2PtCo in device fabrication, the thermodynamic properties like entropy, heat capacity at constant volume, Debye temperature, Gruneisen parameter and thermal expansion coefficient within the temperature and pressure range of 0 to 1000 K and 0 to 24 GPa, respectively have also been estimated.

First-principles calculations on mechanical properties of Rh2MnZn Heusler alloy

“…The equation (8) has been used to compute Y and a higher Y designates the material to be stiffed. Similar results were observed in [8,14,15,21], whereas higher values were surveyed in [16,17,19,20].…”

“…The lower shear modulus (42.6 GPa) as compare to bulk modulus (178 GPa) is depicting the eminence of the former within the stability of a material. The bulk and shear modulus has also been calculated for other alloys and obtained results are comparable with Mn2CoP, Mn2CoAs [13], Mn2CoCr [16], Mn2PtCo [17], Rh2MnZr, Rh2MnHf [25] Rh2FeGa, and Rh2FeIn [26], Heusler alloys. The Pugh's ratio (B/G) defines the brittleness and ductility in a material that rely upon its equilibrium value (1.75).…”

A comprehensive analysis on elastic, mechanical, thermodynamic and thermoelectric properties of PbSnO 3 : A density functional theory study

“…Recently, the structural, elastic, mechanical, electronic, optical properties of PbSnO 3 cubic perovskite compound have been studied under pressure by Noor et al 49 Such physical properties are fabulous in other materials too. [50][51][52] In addition to these well-known features, in this investigation, the electronic, thermoelectric and thermal characteristics of PbSnO 3 using DFT have been explored. Motivated by the fact that certain properties of this material like elastic, mechanical, thermoelectric and thermal are yet to be investigated with different exchange correlations.…”

A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium‐Based Full‐Heusler Alloys Rh2MnX (X = Sc, Ti, Zr)

“…[65] The elastic and mechanical results including melting temperature are given in Table 2 and are found to be in good agreement with the available results. [38,39,66,67] Further, Cu 2 MnAl-type structured Rh 2 MnX (X = Sc, Ti, Zr) full-Heusler alloys have been studied for thermal results using Gibbs model. [53][54][55] The various thermodynamic parameters like Debye temperature (θ D ), bulk modulus (B), and unit cell volume (V ) have been studied for the under temperature (0-1200 K) and pressure (0-20 GPa).…”

“…In last decade, Heusler alloys have remained attention center especially for their magneto-electronic, elasto-mechanical, thermal, and thermo-electronic transport results. [38][39][40][41][42] From the previous discussion, it is clear that Heusler alloys have great potential in spin electronics and waste heat management. Recently, Mentefa et al [43] have reported the first-principles investigation of Rh 2 MnZ (Z = Zr, Hf ).…”