Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

Origin of ultra-low lattice thermal conductivity in Cs2BiAgX6 (X=Cl, Br) and its impact on thermoelectric performance

Recently synthesized (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions: Theoretical study of the effects of M mixing on physical properties

First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

Electronic properties and low lattice thermal conductivity (κ_l) of mono-layer (ML) MoS₂: FP-LAPW incorporated with spin–orbit coupling (SOC)

First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide