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DFT study of the binary intermetallic compound NdMn2 in different polytypic phases
Murad Murad1, Zahid Ali2,3, Shahid Mehmood1
1Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan.
Context:
The structural stability, ground state magnetic order, electronic, elastic and thermoelectric properties of NdMn2 in the C15, C14 and C36 polytypic phases is investigated. The magnetic phase optimization and magnetic susceptibility reveal that NdMn2 is antiferromagnetic (AFM) in C36 phase; and paramagnetic (PM) in C14 and C15 phases respectively. The band profiles and electrical resistivity show the metallic nature in all these polytypic phases and reveal that the C36 phase possesses smaller resistivity. The presence of covalent bonds among Nd-Nd and Nd-Mn has been verified from the electron charge densities plots. The elastic constants calculated in different phases confirm the mechanical stability and are elastically anisotropic and incompressible in all phases. Due to large enough value of Young and Bulk moduli in C14 phase NdMn2 would be suitable candidate for applications that require high strength, stiffness and durability, as well as the ability to withstand extreme environments.
Method:
The density functional theory (DFT) is used to investigate the physical properties of understudy binary intermetallic compounds NdMn2 in the C15, C14 and C36 polytypic phases. BoltzTraP code based on Boltzmann semi-classical transport theory is used to investigate magnetic susceptibility and electrical resistivities of the understudy compounds. The elastic constants are calculated with the help of IRELAST code embedded in WIEN2k software. Linux based xmgrace and origin software are used for plotting.
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