Electronic structure, elastic, mechanical, thermodynamic and thermoelectric investigations of Mn2PtX (X=Rh, Pd) Heusler alloys

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.…”

Magnetic Full-Heusler Compounds for Thermoelectric Applications

“…It has been revealed that full-Heusler compounds exhibit a variety of electronic properties; they exhibit the properties of semiconductors [9][10][11][12][13][14][15][16][17][18], spingapless semiconductors (SGSs) [19][20][21][22][23][24][25][26], semimetals [27][28][29], metals [30][31][32][33][34] and half-metals (HMs) [32,. Considering the magnetic properties, they have been reported to exhibit nonmagnetism [9][10][11][14][15][16][17][18], ferromagnetism [12, 19-24, 30-33, 36-46, 48-58, 61-66, 68-78], ferrimagnetism [13,30,35,47,59,60,67] and antiferromagnetism [25,26,34]. The full-Heusler, inverse Heusler and quaternary Heusler compounds obey the Slater-Pauling rule [79]…”

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl3 halide perovskite

“…The maximum value σ / τ as 3.86 × 10 21 Ω −1 m −1 s −1 at room temperature indicates that CsTmCl 3 could be efficiently used for thermoelectric power generation at room temperature. High thermoelectric performance of a material is also described in terms of low thermal conductivity per relaxation time ( κ / τ ) . The minimum κ / τ occurs at room temperature.…”