Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles | International Journal for Simulation and Multidisciplinary Design Optimization (IJSMDO)

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Figure 6.

Thermodynamic properties of cesium chloride crystal from first-principles. (a) Contribution of phonons to free energy as a function of temperature, (b) phonon contribution to internal energy as a function of temperature, (c) the entropy as a function of temperature, and (d) specific heat as a function of temperature.

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