N. Guechi

TL;DR: In this article, the full potential linearized augmented plane wave (FP-LAPW) method was used to investigate the electronic properties of the layered BaAgChF (Ch, S, Se, Te) and the standard GGA and TB-mBJ potential were used to model the exchange correlation potential.

TL;DR: In this article, the doping concentration dependence of the thermoelectric properties for the n-and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures was studied.

TL;DR: In this paper, a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GAs3 is presented.

TL;DR: In this paper, a detailed investigation of the elastic moduli, electronic band structure, density of states, chemical bonding, electron and hole effective masses, optical response functions and thermoelectric properties of the lead-free halide double perovskites Cs2AgBiCl6 and Cs 2AgBiBr6 using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA-PBEsol) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential.

TL;DR: In this paper, the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn2P2 using a pseudopotential plane-wave method in the framework of density functional theory within the generalized gradient approximation were investigated.