Ab initio study of atomic disorder on as-rich GaAs(111)A surface

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F15%3A00449083" target="_blank" >RIV/68378271:_____/15:00449083 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.susc.2015.01.015" target="_blank" >http://dx.doi.org/10.1016/j.susc.2015.01.015</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.susc.2015.01.015" target="_blank" >10.1016/j.susc.2015.01.015</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio study of atomic disorder on as-rich GaAs(111)A surface

Popis výsledku v původním jazyce

Mechanisms for the appearance of disorder on the As-rich GaAs(111)A surface were investigated employing density functional theory (DFT). Focus was given to the As trimer interactions by considering different surface symmetries and rest site occupations.The (2 2) and the c(4 2) structure models with As trimer and an As rest site were found the most energetically stable under the As-rich experimental conditions at T = 0 K. Low interactions between neighbouring As trimers causes disorder in thermodynamicequilibrium at finite temperatures. A careful analysis of the configurational entropy contributions including the different statistics was carried out. The experimentally observed As-rich (2 2) structure was confirmed to be kinetically stabilized. The stabilization mechanism is discussed with respect to the As trimer migration on the surface, which is limited by a large diffusion barrier through the As rest sites.

Název v anglickém jazyce

Ab initio study of atomic disorder on as-rich GaAs(111)A surface

Popis výsledku anglicky

Mechanisms for the appearance of disorder on the As-rich GaAs(111)A surface were investigated employing density functional theory (DFT). Focus was given to the As trimer interactions by considering different surface symmetries and rest site occupations.The (2 2) and the c(4 2) structure models with As trimer and an As rest site were found the most energetically stable under the As-rich experimental conditions at T = 0 K. Low interactions between neighbouring As trimers causes disorder in thermodynamicequilibrium at finite temperatures. A careful analysis of the configurational entropy contributions including the different statistics was carried out. The experimentally observed As-rich (2 2) structure was confirmed to be kinetically stabilized. The stabilization mechanism is discussed with respect to the As trimer migration on the surface, which is limited by a large diffusion barrier through the As rest sites.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/GPP204%2F10%2FP028" target="_blank" >GPP204/10/P028: Ztráty energie elektronů u povrchů pevných látek</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Surface Science

ISSN

0039-6028

e-ISSN

—

Svazek periodika

641

Číslo periodika v rámci svazku

Nov

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

330-335

Kód UT WoS článku

000361408800054

EID výsledku v databázi Scopus

2-s2.0-84940453517