Abstract
The static crystal energy of calcite and its structure configuration as functions of pressure were determined by ab initio all-electron periodic Hartree-Fock calculations (CRYSTAL code). Ca, O and C atoms were represented by 22, 18 and 14 atomic orbitals, respectively, in form of contracted Gaussian-type functions. Comparison between theoretical and experimental data was performed for binding energy, equilibrium unit-cell and bond lengths, bulk modulus and C 33 and C 11 + C 12 elastic constants, and vibrational frequency of the symmetrical C-O stretching mode. The agreement is generally satisfactory. A larger compressibility is observed for structural parameters of calcite than for those of magnesite coming from a similar calculation. The Ca-O and C-O chemical bonding was characterized by electron density maps and by Mulliken atomic charges; these are discussed and compared to values determined by empirical fitting of Born-type interatomic potentials.
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Catti, M., Pavese, A., Aprà, E. et al. Quantum-mechanical Hartree-Fock study of calcite (CaCO3) at variable pressure, and comparison with magnesite (MgCO3). Phys Chem Minerals 20, 104–110 (1993). https://doi.org/10.1007/BF00207203
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DOI: https://doi.org/10.1007/BF00207203