Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

• Published in: International journal of quantum chemistry Vol. 120; no. 12
• Main Authors: Sofi, Shakeel Ahmad, Gupta, Dinesh C.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.06.2020; Wiley Subscription Services, Inc
• Subjects: Antiferromagnetism; Chemistry; Clean energy; delocalized d electrons; Density functional theory; elastic properties; Electric power generation; Electronic structure; Energy harvesting; Ferromagnetic materials; half‐metallicity; High temperature; lattice thermal conductivity; Magnetic properties; Magnetism; Parameter estimation; Physical chemistry; power factor; Quantum physics; Seebeck coefficient; Specific heat; Spintronics; Stability; Structural analysis; Thermodynamic properties; Thermophysical properties; Transport properties
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26216

Self‐consistent ab‐initio calculations with highly precise spin‐polarized, density functional theory have been performed for the first time, to investigate the electronic structure, magnetism, transport, elasto‐mechanical, and thermophysical properties of newly tailored Mn‐based full‐Heuslers. The cohesive and ground‐state energy calculations in ferromagnetic, nonmagnetic, and antiferromagnetic states confirm the stability of materials in face‐centered ferromagnetic configuration. The spin‐based band structure analysis is well defined by modified Becke‐Johnson potential with the occurrence of half‐metallic character along the Fermi level. Estimation of elastic parameters is used to check the mechanical stability and nature of forces occurring in materials, where we see the alloys display ductile nature along with a Debye temperature of 398.75 K for Mn2NbAl, 337.53 K for Mn2NbGa, and 360.52 K for Mn2NbIn. Furthermore, within the solution of Boltzmann theory, thermoelectric efficient parameters address its applications in energy harvesting and solid‐state device applications. Thermodynamic potentials have been keenly predicted by implementing quasi harmonic Debye model to descript its stability at high temperature and pressure varying conditions. The prediction of ground state and thermodynamic properties from extensive first‐principles calculations could be beneficial for its future experimental insights with intriguing applications. Hence, the overall theme from the current study creates an application stand in spintronics, power generation, as well as green energy sources for future technologies. In this present report we have extensively forecasted elasto‐mechanical, thermo‐physical, electro‐magnetic and structural properties of new Mn‐based full‐Heuslers with the help of density functional theory. The elastic properties are determined to demonstrate their mechanical stability and the nature of bonding. The efficient thermoelectric parameter of Mn2NbX Heuslers addresses its applications in new energy harvesting device applications. Thermodynamic potentials have been intended by exploiting quasi harmonic Debye model to descript the stability at high pressure and temperature varying conditions.