Elastic, electronic, and vibrational properties of RhN compound
Source abstract
Abstract
The structural, electronic, mechanical, and vibrational properties of 4d transition metal mononitride, RhN, are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density functional theory. The calculated lattice parameters and the bulk modulus almost agree with the previous theoretical values. The second-order elastic constants have been calculated and the other related quantities such as Young’s modulus, shear modulus, anisotropy factor, sound velocities, and Debye temperature also estimated. Charge distributions and density of states are reported to understand the bonding character in the stable phases. We have also obtained the phonon dispersion curves without LO/TO splitting.
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Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Metal and Thin Film Mechanics · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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