Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Abstract

The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu 4 P 12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu 4 P 12 compound were investigated taking into consideration the quasi-harmonic Debye model.

Ab Initio Studies on Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Transport Properties of CeCo4P12

“…For example, electronic, optical, and transport properties of CeRu 4 Sb 12 have been studied by many researchers but their reported results are not consistent because it has been reported having semi‐metallic character, the metallic character with a pseudo‐gap of 0.09 eV, and semi‐conducting nature . Whereas CeRu 4 P 12 has been reported as a semiconductor with indirect band‐gap and CeFe 4 Sb 12 has been reported as semiconductor . The band structure calculation for CeRu 4 As 12 shows its nature as semiconductor but magnetization measurement shows a transition from weakly insulating to semi‐metallic behavior .…”