Electrolytic properties of sulfide-conducting phases based on the BaLn2S4 and CaLn2S4 compounds of different structural types

Electronic and optical properties of ASc2S4 (A = Ca, Sr) compounds

“…Moreover, the optical properties of these compounds are determined using the Bethe-Salpeter Equation (BSE) [29,30]. For BSE calculation, the first step is to perform DFT calculations to solve the Kohn-Sham equations and to obtain the ground state properties; the second step is to perform the GW 0 calculation [31,32] that uses the electron self-energy; and the last step is the solution of the Bethe-Salpeter Equation (BSE) to consider the electron-hole interaction with the scissor operator and the number of highest occupied (lowest unoccupied) bands as 0 eV and 16 (16), respectively. This GW 0 +BSE method allows us to obtain the optical properties that are close to the experimental results.…”

“…As can be seen from the literature, the AB 2 O 4 -type compounds are very popular. However, the Oxygen (O) atoms in the AB 2 O 4 -type structures could be replaced with Sulphur (S) atoms belonging to chalcogens as O-atoms, and there are few studies in the literature about this structure (AB 2 S 4 ) [1,[12][13][14][15][16]. In this study, the ASc 2 S 4 (A=Ca, Sr) compounds, synthesized experimentally [17], are investigated using Density Functional Theory calculations.…”

Electrolytic properties of the MeLn2S4-Ln′2 S3 phases synthesized using the sol-gel and cryochemical technologies

“…Worthy represen tatives of this class of materials are sulfide conducting solid electrolytes (S 2--solid electrolytes), which are formed from ternary alkaline earth metal halco genides (MeLn 2 S 4 ) through the dissolution of the cor responding binary sulfides MeS and Ln 2 S 3 [1,2]. So far, there have been known sulfide conducting elec trolytes that crystallize in lattices of the following types: CaFe 2 O 4 (the phases based on BaTm 2 S 4 , BaSm 2 S 4 , and BaNd 2 S 4 ), Th 3 P 4 (the phases based on CaNd 2 S 4 , CaGd 2 S 4 , CaSm 2 S 4 , and CaPr 2 S 4 ), or Yb 2 S 3 (CaY 2 S 4 , CaYb 2 S 4 ) [3].…”