Intersections of two stacking faults in zincblende GaN

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216305:26620/20:PU139665

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Intersections of two stacking faults in zincblende GaN

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Intersections of two stacking faults in zincblende GaN

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

180

Číslo periodika v rámci svazku

JUL

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

109620

Kód UT WoS článku

000539334900010

EID výsledku v databázi Scopus

2-s2.0-85082525047