Rocksalt or cesium chloride: Investigating the relative stability of the cesium halide structures with random phase approximation based methods

Article

关键词: DENSITY-FUNCTIONAL THEORY;    EXCHANGE-CORRELATION ENERGY;    ALKALI-HALIDES;    COLLECTIVE DESCRIPTION;    ELECTRON INTERACTIONS;    ELASTIC-CONSTANTS;    DISPERSION;    STATE;    TRANSITION;    PARAMETERS;   

DOI  :  10.1103/PhysRevB.97.115140

来源: SCIE

【 摘 要 】

The ground state structural and energetic properties for rocksalt and cesium chloride phases of the cesium halides were explored using the random phase approximation (RPA) and beyond-RPA methods to benchmark the nonempirical SCAN meta-GGA and its empirical dispersion corrections. The importance of nonadditivity and higher-order multipole moments of dispersion in these systems is discussed. RPA generally predicts the equilibrium volume for these halides within 2.4% of the experimental value, while beyond-RPA methods utilizing the renormalized adiabatic LDA (rALDA) exchange-correlation kernel are typically within 1.8%. The zero-point vibrational energy is small and shows that the stability of these halides is purely due to electronic correlation effects. The rAPBE kernel as a correction to RPA overestimates the equilibrium volume and could not predict the correct phase ordering in the case of cesium chloride, while the rALDA kernel consistently predicted results in agreement with the experiment for all of the halides. However, due to its reasonable accuracy with lower computational cost, SCAN+rVV10 proved to be a good alternative to the RPA-like methods for describing the properties of these ionic solids.

【 授权许可】

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