DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices

Herein, an ab initio study was conducted to investigate the properties of CoZrSb 1− x Bi x half-Heusler alloys and their (CoZrSb) n /(CoZrBi) n superlattices. The structural stability revealed that the α-phase minimized the total energy and was introduced as the ground-state structure for all studie...

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