Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides |
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| Authors: | J M Recio M Flórez E Francisco M A Blanco A Martín Pendás |
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| Institution: | 1. Departamento de Química Física y Analítica , Universidad de Oviedo , Oviedo , E-33006 , Spain;2. Departamento de Química Física y Analítica , Universidad de Oviedo , Oviedo , E-33006 , Spain Fax: E-mail: manolo@carbono.Quimica.uniovi.es |
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| Abstract: | In this work we present a microscopic study of observable magnitudes linked to the relative stability of the rock salt (B1) and caesium chloride (B2) phases in the AX (A: Li, Na, K, Rb, Cs; X: F, Cl, Br, I) crystal family. Transition pressures and j Y = Y ( B 2) m Y ( B 1) differences in total energies, volumes, and bulk moduli at zero and transition pressures are computed following a localized Hartree-Fock scheme. The arrangement of the data in clear trends is shown to be dominated by the cation atomic number, being weaker the dependence of the data on the anion. These systematics are well interpreted in terms of a variety of microscopic arguments that emerge from the decomposition of the energy, pressure, and bulk modulus in anionic and cationic contributions. |
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| Keywords: | Alkali Halides Cohesive Properties Equation Of State B1-B2 Phase Transition Ab Initio Calculations Microscopic Energetic Analysis |
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