Nonlinear elastic analysis of 2D materials of arbitrary symmetries with application to black phosphorus

Maalouf, Serge R.; Vel, Senthil S.

doi:10.1016/j.mechmat.2021.104159

Cited by 4 publications

(1 citation statement)

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“…The energy-volume (e-V) diagram of the unit cell contains crucial points about the crystalline structure of matter such as lattice constant, bulk modulus, the derivative of bulk modulus, and equilibrium volume, the ground state point. The changes in energy relative to the volume and fit with the Brich-Mornaghan equation [27] (eq. ( 1)) has a positive concavity and a (minimum) equilibrium point for the stable material in the mechanical view, which indicates the minimum crystal energy at this point.…”

Section: Structural Propertiesmentioning

confidence: 99%

Archives of Metallurgy and Materials

2022

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Mechanical, electronic, thermodynamic phase diagram and optical properties of the FeVSb half-heusler have been studied based on the density functional theory (DFT) framework. Studies have shown that this structure in the MgAgAs-type phase has static and dynamic mechanical stability with high thermodynamic phase consistency. electronic calculations showed that this compound is a p-type semiconductor with an indirect energy gap of 0.39 eV. This compound's optical response occurs in the infrared, visible regions, and at higher energies its dielectric sign is negative. The plasmon oscillations have occurred in 20 eV, and its refraction index shifts to zero in 18 eV.

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Section: Structural Propertiesmentioning

confidence: 99%