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Mechanical Stability Study of BULK FAXM3 Perovskites | IEEE Conference Publication | IEEE Xplore

Mechanical Stability Study of BULK FAXM3 Perovskites


Abstract:

We investigate the mechanical stability (MS) of Formamidinium (FAXM3) based perovskite structures using first-principles density functional theory calculations with Van d...Show More

Abstract:

We investigate the mechanical stability (MS) of Formamidinium (FAXM3) based perovskite structures using first-principles density functional theory calculations with Van der Waals interactions (DFT+vdW). The organic cation and its interaction with the inorganic species play a crucial role in determining the MS of the whole structure. We obtained an orthorhombic structure for all the calculations generated from the Pm3m space group. The elastic constant (EC) values considering all the nine independent deformations paths needed to define the MS. We noticed that both the cation and the hydrogen (H) to halogen (iodide, bromide, and chloride) charge distributions (CD) influence the EC results. The Mulliken-charge results clearly demonstrate the bonding interactions between the cation and the inorganic species.
Date of Conference: 11-13 November 2020
Date Added to IEEE Xplore: 25 December 2020
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Conference Location: Mexico City, Mexico

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