Calculation of Isothermal Compressibility and Bulk Modulus as a Function of Pressure in a Perovskite-Like Framework of [(C3H7)4N] [Mn(N(CN)2)3]
Keywords:
Perovskite-like frameworks, Structural phase transition, Grüneisen value, Bulk modulus, Isothermal compressibilityAbstract
The many distortions in solid material that are most easily triggered by factors like pressure are called its structural degrees of freedom. Zeolites, perovskites, coordination polymers and metal-organic frameworks (MOFs) are all members of the extensive and significant family of solids known as framework materials. In the last decade, it has been shown that perovskite-like framework materials have great potential applicable in solar panel cell production. The Perovskite-like framework, [(C3H7)4N][Mn(N(CN)2)3] ([TPrA][Mn(dca)3], in short), has recently attracted scientists, due to its magnetism, ferroelectricity, luminescence, switchable dielectric behaviour, multiferroic behaviour, non-linear optical properties and also photovoltaic properties. Exerted pressure causes changes in the structural, optical, and electronic properties of perovskite and perovskite-like compounds. As a result of these effects, these compounds present phase transitions at certain pressures. The [TPrA][Mn(dca)3] compound also exhibits two structural phase transitions at 0.3 GPa and 3.0 GPa pressure. In this study, we calculated some important thermodynamic parameters, which are the isothermal Grüneisen value, isothermal compressibility, and Bulk modulus, as a function of pressure to analyse phase transition dynamics by using observed volume and frequency values from the literature. The Bulk modulus values were determined at 9.86 GPa for the Pcnb -phase and 36 GPa for the P21/n -phase by using calculated isothermal compressibility values. Our results confirm that the perovskite-like [TPrA][Mn(dca)3] compound is a good candidate for solar panel cell production, as corroborated in the literature.
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