A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2021; you can also visit the original URL.
The file type is application/pdf
.
Decisive role of interstitial defects in half-Heusler semiconductors: An ab initio study
2021
PHYSICAL REVIEW MATERIALS
Half-Heusler semiconductors satisfying 18-electron rule typically display promising characteristics for thermoelectric applications. A persistent inconsistency between the type of charge carriers in some of these alloys as obtained from experiment and theory however casts serious doubt on the computational prediction of new and efficient half-Heusler alloys. To gain insights into the origin of this disparity, we have investigated the effect of intrinsic point defects on the electronic structure
doi:10.1103/physrevmaterials.5.035407
fatcat:nj7hntzeyzdbjfiundkvehwbou