Gürel, TanjuEryigit, Resul2022-05-112022-05-1120102469-99502469-9969https://doi.org/10.1103/PhysRevB.82.104302https://hdl.handle.net/20.500.11776/6992We have performed an ab initio study of structural, elastic, lattice-dynamical, and thermodynamical properties of rare-earth hexaborides LaB6 and CeB6. The calculations have been carried out within the density-functional theory and linear-response formalism using pseudopotentials and a plane-wave basis. Thermodynamical properties of LaB6 and CeB6 obtained from quasiharmonic approximation are in a good agreement with the available experimental data. We also present the complete phonon-dispersion curves, phonon density of states, and mode-Gruneisen parameters and compared with the experimental measurements. A sizable difference between the vibrational contribution to entropy of LaB6 and CeB6 is found. The thermal electronic contribution to entropy and specific heat is found to be important for CeB6.en10.1103/PhysRevB.82.104302info:eu-repo/semantics/closedAccessHigh-PressureThermal-PropertiesRaman-ScatteringHeat-CapacityThermophysical PropertiesElectronic-StructureNeutron-ScatteringStrain InteractionPhonon Structure1st-PrinciplesArticle8210Q1WOS:0002818452000032-s2.0-77957582740Q1