Abstract
We present a detailed investigation of observable properties associated with the relative stability of the rocksalt ( B1) and cesium chloride (B2) phases in the AX (A5Li, Na, K, Rb, Cs; X5F, Cl, Br, I! crystal family. Thermodynamic B1!B2 transition pressures and DY 5Y (B2)2Y (B1) differences in total energies, volumes, and bulk moduli at zero and transition pressures are computed following a localized Hartree-Fock method. The arrangement of the data in clear trends is shown to be mainly dominated by the cation atomic number. This behavior is well interpreted in terms of a variety of microscopic arguments that emerge from ~i! the evaluation of the energy Hessian at the B1 and B2 points and ~ii! the decomposition of the energy and pressure in anionic and cationic classical and quantum-mechanical contributions.
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