Ab initio investigation of ground‐state properties of group‐12 fluorides |
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Authors: | Susan Torabi Lukas Hammerschmidt Elena Voloshina Beate Paulus |
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Institution: | 1. Institut für Chemie und Biochemie, Freie Universit?t Berlin, , 14195 Berlin, Germany;2. International Branch, Shiraz University of Medical Sciences, , Shiraz, Iran;3. Institut für Chemie, Humboldt‐Universit?t zu Berlin, , 12489 Berlin, Germany |
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Abstract: | The performance of wavefunction‐based correlation methods in theoretical solid‐state chemistry depends on reliable Hartree–Fock (HF) results for infinitly extended systems. Therefore, we optimized basis sets of valence‐triple‐ζ quality based on HF calculations for the periodic system of group‐12‐metal difluorides. Scalar‐relativistic effects were included in the case of the metal‐ions by applying small‐core pseudopotentials. To assess the quality of the proposed basis sets, the structural parameters, bulk moduli as well as cohesive and lattice energies of the systems were evaluated at the HF and the density functional theory levels. In addition to these two mean‐field approaches and to assess further employment of our basis sets to wavefunction‐based correlation methods we performed periodic local MP2 computations. Finally, the possibilities of pressure induced structural phase transitions occurring in the ZnF2, CdF2, and HgF2 were investigated. © 2014 Wiley Periodicals, Inc. |
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Keywords: | ab initio calculations cohesive energy basis sets group‐12‐metal fluorides structural phase transitions |
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