Effect of spin-orbital coupling on the electronic, mechanical, thermoelectric, and vibrational properties of XPtBi (X = Sc and Y): A first-principles study

Goyal, Megha; Sinha, M.M.

doi:10.1016/j.jpcs.2021.110024

Cited by 16 publications

(13 citation statements)

References 26 publications

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“…The Young's modulus measures the stiffness of the solid, higher value of Young's modulus 166.617 GPa with GGA and 96.5921GPa with LDA signifies that YPtBi half-Heusler TSM compound is highly tensile. Also, calculated Pugh's ratio(B/G) is 1.51 which is very near to 1.75, this shows semi metallic nature with LDA and 2.07>1.75 with GGA shows high ductility as in metals, the above results are in agreement with the previous findings [4]. Also, Zener Anisotropy is greater than 1 shows anisotropic nature of YPtBi.…”

Section: Elastic Propertiessupporting

confidence: 90%

“…is 83.56 GPa (with GGA) and 77.47 GPa (with LSDA). The result obtained with GGA is closer to the previous result [4].…”

Section: Elastic Propertiessupporting

confidence: 87%

“…C11 -C12> 0, C44.>0, C11+2 C12> 0 and C12< B <C11 Various mechanical properties -Bulk modulus (B), Shear modulus (G), Young's modulus (E ), Pugh's ratio (B/G), Poisson's ratio (ν), Zener Anisotropy (A) , Kleinman Parameter (ξ ) and Vicker's Hardness (Hv ) are calculated in terms of C11, C12 and C44 and are shown in Table 2. As observed from Table 1 that the values of different elastic properties obtained using exchange correlation functional GGA is close to the values observed in [4]. Since, Bulk modulus measures the resistance to change in volume with application of pressure and greater the bulk modulus greater will be the resistance.…”

Section: Elastic Propertiessupporting

confidence: 80%

“…First-principle study of topological superconductor LuPtBi including elastic and optical properties is done by Hossain et al [3]. Also, mechanical, thermoelectric and vibration properties of XPtBi (X=Sc and Y) are studied by Goyal et al [4]. A detailed study of various mechanical parameters of topological semimetal CaSn3 is done including elastic anisotropy, bonding and Vicker's hardness [5].…”

Section: Introductionmentioning

confidence: 99%

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Mechanical and Optical Properties of Topological Semimetal Compound YPtBi

Yadav,

Gour,

Sarwan

et al. 2023

J. Phys.: Conf. Ser.

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We have reported the mechanical properties of topological semimetals half-Heusler compound YPtBi with LDA and GGA approximation which is implemented in density functional theory. We have calculated elastic parameters which ensure good machinability, covalent bonding, brittleness, low value of Kleinman parameter and high Vickers hardness. Our results reveal the hardness or large resistance of these topological semimetals. Moreover, Born mechanical stability conditions are well fulfilled by the topological semimetal YPtBi. Present study reveals that the low value of bulk modulus and shear modulus wheras high value of Youngs modulus of this topological semimetals which deforms easily with applied external force. We have also calculated optical properties of topological semi-metal YPtBi with both LDA and GGA. Optical properties are calculated in terms of dielectric function and we have calculated dielectric constant, optical reflectivity, absorption co-efficient, optical conductivity, refractive index and electron energy loss in the energy range 0 – 14 eV. We have found higher dielectric constants with GGA in comparison to LDA that imply YPtBi is excellent materials in solar cell applications. Also, YPtBi possess high refractive index in the visible range and it is optically isotropic.

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Section: Elastic Propertiessupporting

confidence: 90%

“…is 83.56 GPa (with GGA) and 77.47 GPa (with LSDA). The result obtained with GGA is closer to the previous result [4].…”

Section: Elastic Propertiessupporting

confidence: 87%

Section: Elastic Propertiessupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Mechanical and Optical Properties of Topological Semimetal Compound YPtBi

Yadav,

Gour,

Sarwan

et al. 2023

J. Phys.: Conf. Ser.

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“…The breaking time-reversal symmetry in these materials makes them to be utilized as spintronic devices because of the conjunction of nontrivial band structure and intrinsic magnetism. [32][33][34] Half-Heuslers in the topological phase such as XPtBi (X = Sc and Y) [35] and LaAuPb [36] have a high figure of merit 0.41, 0.35, and 0.46, respectively, hence, can be consumed as good thermoelectric modules. Due to direct bandgap, some of these make them suitable for optoelectronic devices.…”

Section: Introductionmentioning

confidence: 99%

Topological Phase Transition and Lattice Dynamical Properties of Half‐Heusler XPtBi (X = Gd, Nd)

Goyal

Sinha

2023

Physica Status Solidi (b)

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Topological materials ranging from insulator to semimetals depending upon the band degeneracies are attracting the interest of researchers nowadays due to their fascinating physical properties. Among these, half‐Heuslers GdPtBi and NdPtBi have been theoretically predicted to be topological semimetals. The structural stability and electronic properties of the proposed compounds are computed within the framework of density functional theory. The results of structural optimization show that the ferromagnetic phase of the considered compounds is more stable than nonmagnetic phase. Moreover, the inclusion of magnetization in both these compounds generates Weyl nodes in the compounds. The dynamical stability of XPtBi (X = Gd and Nd) is confirmed by the computed vibrational properties of the compounds. Further, the thermodynamical parameters such as specific heat, entropy, Debye's temperature, and thermal expansion have been investigated by applying Debye's framework based on quasi‐harmonic approximation in the temperature range from 0 to 1000 K and pressure range 0–5 GPa. This work will encourage experimentalists to further study these materials for practical utilization.

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