Specific features of the electronic structure and optical properties of skutterudites LaFe4X12 (X = P, As and Sb)

Thermoelectric Performance of n-type Filled Skutterudites RECo4Sb12 Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

“…The electron charge density of filled skutterudites has been discussed previously, an intermediate ionic/covalent bonds were observed. [60][61][62][63] Thermoelectric properties.-For Co-Sb based rare Earth filled skutterudites, we are not aware of any theoretical works where the temperature dependence of thermoelectric properties is reported. This motivated us to perform the present ab-initio study.…”

Effect of X on the transport properties of skutterudites LaFe4X12 (X = P, As and Sb) compounds

“…the reducing of orbital splitting [37]. As a result, the bonding states shift towards the higher energy level.…”

“…In the unit cell, La atom is situated at (0.0, 0.0, 0.0), Fe at (0.25, 0.25, 0.25) and X at (0.0, u, v) [18 ,19]. In our previous work [37] the ground state properties of LaFe 4 X 12 (X=P, As and Sb) compounds were calculated using the all-electron full potential linear augmented plane wave ( lo FPLAPW + ) method as implemented in k WIEN 2 code [38]. The lattice constant a and the two internal free parameters u and v were optimized by minimizing the total energy [37].…”

“…In our previous work [37] the ground state properties of LaFe 4 X 12 (X=P, As and Sb) compounds were calculated using the all-electron full potential linear augmented plane wave ( lo FPLAPW + ) method as implemented in k WIEN 2 code [38]. The lattice constant a and the two internal free parameters u and v were optimized by minimizing the total energy [37]. The optimization is achieved using the local density approximation (LDA) [39].…”