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The structural, mechanical and thermal properties of CeB 2 , PrB 2,  NdB 2 , and PmB 2  compounds in hexagonal AlB 2 -type (P6/mmm) and ReB 2 -type structures (P6 3 /mmc) are investigated using density functional theory. The results indicate that those compounds with hexagonal AlB 2  structure are the most stable among the considered structures. The mechanical properties are calculated according to the elastic constants by means of the Voigt–Reuss–Hill averaging scheme. The temperature dependence of various quantities such bulk modulus, Debye temperature, thermal expansion, heat capacity, and Grüneisen parameter have been analyzed using the quasi-harmonic Debye model.

Ab-initio studies of some rare-earth borides: CeB 2 , PrB 2 , NdB 2 , and PmB 2