Formation energy of native point defects in LaBr3


Based on density function theory (DFT) and the local density approximation (LDA), the formation energy and transition levels of native point defects in LaBr3 were calculated under Br-rich conditions. From the calculated results, the following conclusions have been obtained: ① The dominant defect type is the triply positive lanthanum interstitial under p… (More)
DOI: 10.1007/s11859-014-0985-5

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