Calculations of complex surface structures based on the example of (4x2) InAs (001)

2014
journal article
article
1
dc.abstract.enRecently it has been found, by experimental work [Surface Science 605 (2011) 2073], that the ground state of the In-rich InAs (001) surface, is described by the Kumpf et al. structural model [Phys. Rev. Lett. 86 (2001) 3586], with top In atomic rows adjusted to account for coexisting different local structures. As the surface system is now well understood we use it for testing density functional theory (DFT) with Perdew–Burke–Ernzerhof functional, in the context of solving complex surface structures. Starting from different initial atomic configurations we relax the surface multiple times. It is found that it converges to a few different metastable structures. Scanning tunneling microscopy (STM) images of these structures are numerically simulated, using their DFT density of states and the Tersoff–Hamman approximation. By comparison to available experimental STM images it is found that some theoretical images do have their experimental counterparts while the lowest energy theoretical structures do not correspond to any experimental features. We analyze these results and we find that, for large surface unit cells, there is no sufficient accuracy in calculated total energy to conclude about the surface ground state. Nevertheless, it is shown that the DFT methods still yield the results useful in specific cases. Careful comparison of simulated STM patterns with experimental results is indispensable in order to screen out probable artifacts.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorToton, Dawidpl
dc.contributor.authorKołodziej, Jacek - 129019 pl
dc.date.accessioned2015-02-26T14:11:32Z
dc.date.available2015-02-26T14:11:32Z
dc.date.issued2014pl
dc.description.physical41-46pl
dc.description.volume623pl
dc.identifier.doi10.1016/j.susc.2014.01.001pl
dc.identifier.eissn1879-2758pl
dc.identifier.issn0039-6028pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/3353
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licencebez licencji
dc.rights.uri*
dc.subject.ensurface reconstructionpl
dc.subject.enIII–V semiconductor surfacespl
dc.subject.endensity functional theorypl
dc.subject.enscanning tunnelingpl
dc.subtypeArticlepl
dc.titleCalculations of complex surface structures based on the example of (4x2) InAs (001)pl
dc.title.journalSurface Sciencepl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
Recently it has been found, by experimental work [Surface Science 605 (2011) 2073], that the ground state of the In-rich InAs (001) surface, is described by the Kumpf et al. structural model [Phys. Rev. Lett. 86 (2001) 3586], with top In atomic rows adjusted to account for coexisting different local structures. As the surface system is now well understood we use it for testing density functional theory (DFT) with Perdew–Burke–Ernzerhof functional, in the context of solving complex surface structures. Starting from different initial atomic configurations we relax the surface multiple times. It is found that it converges to a few different metastable structures. Scanning tunneling microscopy (STM) images of these structures are numerically simulated, using their DFT density of states and the Tersoff–Hamman approximation. By comparison to available experimental STM images it is found that some theoretical images do have their experimental counterparts while the lowest energy theoretical structures do not correspond to any experimental features. We analyze these results and we find that, for large surface unit cells, there is no sufficient accuracy in calculated total energy to conclude about the surface ground state. Nevertheless, it is shown that the DFT methods still yield the results useful in specific cases. Careful comparison of simulated STM patterns with experimental results is indispensable in order to screen out probable artifacts.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
dc.contributor.authorpl
Toton, Dawid
dc.contributor.authorpl
Kołodziej, Jacek - 129019
dc.date.accessioned
2015-02-26T14:11:32Z
dc.date.available
2015-02-26T14:11:32Z
dc.date.issuedpl
2014
dc.description.physicalpl
41-46
dc.description.volumepl
623
dc.identifier.doipl
10.1016/j.susc.2014.01.001
dc.identifier.eissnpl
1879-2758
dc.identifier.issnpl
0039-6028
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/3353
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
bez licencji
dc.rights.uri*
dc.subject.enpl
surface reconstruction
dc.subject.enpl
III–V semiconductor surfaces
dc.subject.enpl
density functional theory
dc.subject.enpl
scanning tunneling
dc.subtypepl
Article
dc.titlepl
Calculations of complex surface structures based on the example of (4x2) InAs (001)
dc.title.journalpl
Surface Science
dc.typepl
JournalArticle
dspace.entity.type
Publication

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