Structures, Energetics, and Effects of Stacking Faults in MgB2

Yanfa Yan, M. M. Al-Jassim

Research output: Contribution to journalArticlepeer-review

8 Scopus Citations


We investigate the structure, energetics, and effects of stacking faults in MgB2 by means of first-principles density-functional calculations. Two structurally different stacking faults were determined with displacements of R=[01/20] and [2/3, 1/30], and formation energies calculated to be 956 and 932 erg/nm2, respectively. Significant expansions were found at both stacking faults. The partial density of states showed that the B atoms in these stacking faults present large reductions in the density of states around the Fermi energy. However, due to their low density, these stacking faults may not cause a significant decrease of the transition temperature of MgB2.

Original languageAmerican English
Article number052502
Pages (from-to)525021-525024
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number5
StatePublished - 1 Aug 2002

NREL Publication Number

  • NREL/JA-520-32132


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