Optoelectronic behavior of Quaternary Uranium Chalcogenides Rb2Pd3UM6 (M = S, Se): A first principle study

Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl2PbXY4(X = Zr, Hf and Y = S, Se)

“…In this study, a very efficient and successful approach, the FP-LAPW method within the framework of DFT as implemented in the WIEN2k package [13], was used to solve the Kohn-Sham equations [10]. The exchange correlation was treated within the generalized gradient approximation plus the optimized effective Hubbard parameter U (GGA+U) [14][15][16][17][18]. Spin-orbit coupling (SOC) was also taken into consideration using the variational approach [13].…”

“…It is apparent from figure 6(b) that σ ave increases with increasing temperature from 300 K to 800 K. For Tl 2 PbHfS 4 , the average electrical conductivity is very small, nearly zero, at 300 K and then begins to increase gradually above 300 K. Further increasing the temperature above 450 K results in a steep increase in σ ave . The value reaches a maximum at 800 K with a peak value of 5.810 17 (Ω.m.s) −1 . For the remaining three compounds, the average electrical conductivity starts with a value above 5.610 17 (Ω.m.s) -1 at 300 K and then increases linearly with further increases in temperature.…”

“…The value reaches a maximum at 800 K with a peak value of 5.810 17 (Ω.m.s) −1 . For the remaining three compounds, the average electrical conductivity starts with a value above 5.610 17 (Ω.m.s) -1 at 300 K and then increases linearly with further increases in temperature. At 800 K, the peak values of σ ave are 1.8810 18 , 1.9310 18 and 1.9710 18 (Ω. m.s) -1 for Tl 2 PbHfSe 4 , Tl 2 PbZrS 4 and Tl 2 PbZrSe 4 , respectively.…”