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Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study
Author(s) -
Sofi Shakeel Ahmad,
Gupta Dinesh C.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26216
Subject(s) - density functional theory , antiferromagnetism , debye model , ferromagnetism , magnetism , spintronics , ground state , condensed matter physics , materials science , ab initio , thermoelectric effect , electronic band structure , thermodynamics , chemistry , physics , computational chemistry , quantum mechanics
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 Mn 2 NbAl, 337.53 K for Mn 2 NbGa, and 360.52 K for Mn 2 NbIn. 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.