Cohesive properties of PbBi/Fe₃O₄ and PbBi/(Fe,Cr)₃O₄ interfaces

Abstract

Cohesive properties of PbBi/Fe3O4 and PbBi/(Fe,Cr)3O4 interfaces have been investigated by first-principles calculations. The influence of the terminated states, insufficient oxygen concentration and low degree of wetting has been studied.

Effects of quantum size on the thermoelectric properties of bismuth

“…The current atomic structures and band structures of various 2D bismuth were simulated by means of density functional theory (DFT), 40,41 with calculations conducted through the well-established Vienna ab initio simulation package (VASP). The projector-augmented wave (PAW), 42–45 local density approximation (LDA), 46 and spin–orbital coupling (SOC) 47,48 methods were utilized for all the calculations with a cutoff energy of 550 eV. This combination of methods has proven to be more suitable to express the band structure of Bi than the generalized gradient approximation (GGA) 49,50 and PAW.…”