Nature

First principle investigation of Mo substitution on the structural mechanical and thermal stability of TiMoB

TiB 2 with its hexagonal crystal structure (P6/mmm No. 191) is a great material for advanced engineering applications due to its high hardness, good wear resistance and thermal stability. It is good ...
Nature

First-principle study of electronic, optical and transport properties for A₂CdB₄ (A = Sc, Y; B = S, Se) spinel chalcogenides under strain condition

The electronic, optical, and thermoelectric properties of A₂CdB₄ (A = Sc, Y; B = S, Se) spinel chalcogenides were systematically studied using first-principles calculations within the FP-LAPW + lo ...