First-principles study on the elasticity and thermal properties of heavy Fermi compounds CePtSix (X=1,2,3)

Abstract Elastic constants, elastic anisotropy and thermal properties of heavy Fermi compounds CePtSix were computed by first-principles calculation based on density functional theory. We calculated the elastic constants of CePtSix compounds using the Viogt-Reuss-Hill approximation method. Vickers hardness is calculated by theoretical model. By introducing the 3D surface construction and its projection of the elastic modulus, we get the elastic anisotropy ranking of CePtSix. The arrangement of anisotropy in bulk modulus is CePtSi > CePt Si2>CePt Si3, meanwhile the sequence of Young's modulus is CePtSi > CePtSi3>CePtSi2. Moreover, the order of Debye temperature is CePtSi3>CePtSi2>CePtSi, indicating that CePtSi3 possesses the strongest bond strength and largest thermal conductivity.