Mechanic, Half-Metallic and Thermoelectric Properties of the PdZrTiAl under pressure: A DFT study

• Published in: Archives of metallurgy and materials 2020-01, Vol.65 (1), p.459-470
• Main Authors: Parsamehr, S, Boochani, A, Sartipi, E, Amiri, M, Solaymani, S, Naderi, S, Aminian, A
• Format: Article
• Language: English
• Subjects: Approximation; Bulk modulus; Density functional theory; dft; Ductile-brittle transition; elastic constants; Elastic properties; Figure of merit; half-metal; Investigations; Mathematical analysis; Metals; pdzrtial; Physical properties; Polarization (spin alignment); Power factor; Room temperature; Seebeck effect; Semiconductors; Stiffness; Strain; thermoelectric; Transport properties
• ISSN: 1733-3490; 2300-1909
• DOI: 10.24425/amm.2020.131748

The half-metallic, mechanical, and transport properties of the quaternary Heusler compound of PdZrTiAl is discussed under hydrostatic pressures in the range of –11.4 GPa to 18.4 GPa in the framework of the density functional theory (DFT) and Boltzmann quasi-classical theory using the generalization gradient approximation (GGA). By applying the stress, the band gap in the minor spin increases so that the lowest band is obtained 0.25 eV at the pressure of –11.4 GPa while the maximum gap is calculated 0.9 eV at the pressure of 18.4 GPa. In all positive and negative pressures, the PdZrTiAl composition exhibits a half-metallic behavior 100% spin polarization at the Fermi level. It is also found that applying stress increases the Seebeck coefficient in both spin directions. In the minority spin, the n-type PdZrTiAl, the power factor (PF) for all the cases is greater in the equilibrium state than the strain and stress conditions whereas in the majority spin, the PF value of the stress state is greater than the other two. The non-dimensional figure of merit (ZT) is significant and is about one in spin down in the room temperature for the all pressure states that it remains on this value by applying pressure. The obtained elastic constants indicate that the PdZrTiAl crystalline structure has a mechanical stability. Based on the Yong (E), Bulk (B) and shear (G) modulus and Poisson (n) ratio, the brittle-ductile behavior of this compound has been investigated under pressure. The results indicate that PdZrTiAl has a ductile nature and it is a stiffness compound in which elastic and mechanical instability increases by applying strain.