Ab INITIO STUDY OF Hf2InN MAX PHASE: STRUCTURAL, MECHANICAL, DYNAMICAL, ELECTRONIC, MAGNETIC, AND OPTICAL INSIGHTS
DOI:
https://doi.org/10.3126/jist.v31i1.91344Keywords:
Anisotropy, Band structure, DFT, Elastic constants, Moduli of rigidityAbstract
As MAX phase compounds combine the properties of metal and ceramics, they can be used in a variety of applications. In this work, we explored the structural, mechanical, dynamical, electronic, magnetic, and optical properties of the Hf2InN MAX phase compound using density functional theory (DFT) calculations. The GGA-PBE functional was used for all computations, taking into account the exchange-correlation effects. The structural properties of Hf2InN MAX phase were examined by calculating its ground-state energy, lattice parameters, and bond lengths between the atoms. The compound was found to have a minimum ground-state energy, which indicates that Hf2InN is a structurally stable compound. The absence of negative frequency values in the phonon dispersion curve confirms that the material is dynamically stable. The value of the elastic constants, which satisfy Born’s stability criteria, suggest that the compound is mechanically stable. Furthermore, the bond stretching, hardness, brittleness, and anisotropic nature are confirmed by the analysis of the material’s mechanical parameters. The electronic band structure and density of states (DOS) plots were analyzed to study the electronic properties. These plots indicate that Hf2InN exhibit metallic behavior. From the analysis of total density of states (TDOS) and partial density of states (PDOS) plots, the distributions of up- and down- spin states were found to be symmetric, confirming its non-magnetic nature. The optical properties of Hf2InN are predicted through the analysis of its dielectric functions, refractive index, extinction coefficient, reflection coefficient, absorption coefficient, and energy loss function. The results show that the material exhibits strong light absorption, distinct energy loss peaks, high reflectivity, and significant optical anisotropy in the UV region, indicating its potential applications in optoelectronic devices, radiation shielding, UV absorption coating, and high temperature materials.
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