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Intersections of two stacking faults in zincblende GaN
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SYSNO ASEP 0524049 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Intersections of two stacking faults in zincblende GaN Author(s) Antoš, Zdeněk (UFM-A)
Vacek, Petr (UFM-A) ORCID, RID
Gröger, Roman (UFM-A) RID, ORCIDNumber of authors 3 Article number 109620 Source Title Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 180, JUL (2020)Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords Atomistic simulation ; Gallium nitride ; Gamma surface ; Stacking fault ; Zincblende Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects LQ1601 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Limited access Institutional support UFM-A - RVO:68081723 UT WOS 000539334900010 EID SCOPUS 85082525047 DOI 10.1016/j.commatsci.2020.109620 Annotation The structure and energetics of an isolated {111} stacking fault and the interactions of two non-coplanar {111} stacking faults in zincblende GaN are investigated using an empirical potential of the Tersoff-Brenner type. For a single stacking fault, a metastable configuration is found only when the fault is created on the {111} plane in the glide set, which results in local transformation into a more stable wurtzite structure. This energetically favorable configuration is separated from the unfaulted crystal by a large energy barrier. Interactions between two stacking faults on non-coplanar {111} planes, where one fault corresponds to the metastable configuration created in the glide set and the second fault is created on a different {111} plane, lead to a reduction of the aforementioned energy barrier and an increase of the energy of the second metastable fault. The intersection of the two faults results in a significant reconstruction of atomic positions around the line common to both faults. Apart from the wurtzite stacking, the structure of this intersection shows a partial transformation into the rocksalt structure that is normally stable only at high pressures. The presence of this high-energy rocksalt structure is avoided if the second fault is non-planar. In this case, four different structures of the intersection exist. We demonstrate that one of these structures agrees well with TEM observations. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2021 Electronic address https://www.sciencedirect.com/science/article/pii/S0927025620301117?via%3Dihub
Number of the records: 1