Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

Abstract

In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn 2 PtV using density functional theory. Generalized gradient approximation (GGA) and GGA + U, where U is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA + U both present metallic nature for the compound. The calculated magnetic moment of 4.87 μ B was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (B), specific heat at constant volume (C v ), Grüneisen parameter (γ), and Debye temperature (θ D ) have been predicted with temperature and pressure variation, using quasiharmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10 12 WK −2 m −1 s −1 at 1000 K; hence, the material can find its possible application in waste heat management.

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

“…For the present case, using Equation ), its value is 0.19 (near to 0.25) reflecting the ionic bonding in the material. The extensive studies have been reported in the literature 32,48,53,64,67‐71 on similar kind of full HAs and our results follow them, reasonably.…”

“…Then other Mn‐based HAs such as Mn 2 CoAs, 62 Mn 2 TiZ ( Z = Al, As, Bi, Ga, Ge, Sb, Si, Sn), 63 Mn 2 ZrZ ( Z = Si, Ge), 64 Mn 2 ZnGe 65 and very recently in Mn 2 CoAl, 66 Mn 2 CoX, 67 Mn 2 ScZ ( Z = Si, Ge, Sn) 68 have been investigated and half‐metallic behaviour has been reported. In the same way, metallic behaviour has also been reported in Mn 2 PtV, 69 Mn 2 PtX ( X = Rh, Pd) 70 and Mn 2 CoCr 71 full HAs.…”

“…The bulk modulus decreases as temperature increases at particular pressure. Its value calculated as 185.6 GPa at 0 GPa and 0 K, which decreases to 165.5 GPa at 0 GPa and 1000 K. On the right side of Figure 4B, the bulk modulus increases monotonously with the increase of pressure at given temperature up to 1000 K. The behaviour of the bulk modulus under temperature and pressure is fairly common trend 45,47,51,53,69‐71 as increasing temperature reduces the hardness and increasing pressure produces stress in the materials.…”

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

“…If the crystal is anharmonic, the phonon frequencies are volume‐dependent, and the thermal expansion coefficient is non‐zero at all temperatures. In this work, the γ value is also calculated from the following relationship between phonon frequencies (Debye temperature) and volume 67 : …”

DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether

“…In order to obtain the precise energy corresponding to the experimental reaction solvent system, we used a larger basis set to recalculate the single-point energy of all optimized geometries in the corresponding experimental solvents. This is also a widely used method to obtain accurate energy in catalytic reactions [30][31][32][33][34]. The larger basis set of 6-311 + + G (d, p) (SDD with ECP for Au) in the SMD implicit solvent environment [35] with acetonitrile (solvent = CH 3 CN, ε = 35.688) is used.…”