Intersections of two stacking faults in zincblende GaN

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F20%3A00524049" target="_blank" >RIV/68081723:_____/20:00524049 - isvavai.cz</a>

Alternative codes found

RIV/00216305:26620/20:PU139665

Result on the web

<a href="https://www.sciencedirect.com/science/article/pii/S0927025620301117?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0927025620301117?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2020.109620" target="_blank" >10.1016/j.commatsci.2020.109620</a>

Result language

angličtina

Original language name

Intersections of two stacking faults in zincblende GaN

Original language description

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.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Volume of the periodical

180

Issue of the periodical within the volume

JUL

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

7

Pages from-to

109620

UT code for WoS article

000539334900010

EID of the result in the Scopus database

2-s2.0-85082525047