DFT study of the binary intermetallic compound NdMn2 in different polytypic phases

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2025-01-27 DOI:10.1007/s00894-025-06286-y

Murad Murad, Zahid Ali, Shahid Mehmood

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Abstract

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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二元金属间化合物 NdMn2 在不同多型相中的 DFT 研究。

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.