Disentangling coordination and alloy effects in transition-metal nanoalloys from their electronic structure

2013
journal article
article
5
dc.abstract.enAccurate prediction of local properties of transition-metal nanoalloys from the electronic structure is a challenge for building new materials with novel properties in a controlled way. To this aim, developing unified descriptions of local electronic states as a function of a minimal set of parameters is the way to disentangle structural and chemical effects. This is achieved here within sp-d tight-binding calculations using a self-consistent procedure taking into account both the changes in the structural environment (coordination effect) and in the chemical one (alloying effect). From these calculations, trends in the distributions of energy electronic states are obtained through band shifts and widths allowing one to study in a systematic way ordering tendency and local properties in nanoalloys in a wide range of sizes and structural complexity.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorZosiak, Łukaszpl
dc.contributor.authorGoyhenex, Christinepl
dc.contributor.authorAbdank-Kozubski, Rafał - 102263 pl
dc.contributor.authorTréglia, G.pl
dc.date.accessioned2015-05-21T12:44:40Z
dc.date.available2015-05-21T12:44:40Z
dc.date.issued2013pl
dc.description.number1pl
dc.description.publication0,5pl
dc.description.volume88pl
dc.identifier.articleid014205pl
dc.identifier.doi10.1103/PhysRevB.88.014205pl
dc.identifier.eissn1550-235Xpl
dc.identifier.eissn1538-4489pl
dc.identifier.issn1098-0121pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/7703
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licenceBez licencji otwartego dostępu
dc.rights.uri*
dc.subtypeArticlepl
dc.titleDisentangling coordination and alloy effects in transition-metal nanoalloys from their electronic structurepl
dc.title.journalPhysical Review. B, Condensed Matter and Materials Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
Accurate prediction of local properties of transition-metal nanoalloys from the electronic structure is a challenge for building new materials with novel properties in a controlled way. To this aim, developing unified descriptions of local electronic states as a function of a minimal set of parameters is the way to disentangle structural and chemical effects. This is achieved here within sp-d tight-binding calculations using a self-consistent procedure taking into account both the changes in the structural environment (coordination effect) and in the chemical one (alloying effect). From these calculations, trends in the distributions of energy electronic states are obtained through band shifts and widths allowing one to study in a systematic way ordering tendency and local properties in nanoalloys in a wide range of sizes and structural complexity.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
dc.contributor.authorpl
Zosiak, Łukasz
dc.contributor.authorpl
Goyhenex, Christine
dc.contributor.authorpl
Abdank-Kozubski, Rafał - 102263
dc.contributor.authorpl
Tréglia, G.
dc.date.accessioned
2015-05-21T12:44:40Z
dc.date.available
2015-05-21T12:44:40Z
dc.date.issuedpl
2013
dc.description.numberpl
1
dc.description.publicationpl
0,5
dc.description.volumepl
88
dc.identifier.articleidpl
014205
dc.identifier.doipl
10.1103/PhysRevB.88.014205
dc.identifier.eissnpl
1550-235X
dc.identifier.eissnpl
1538-4489
dc.identifier.issnpl
1098-0121
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/7703
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
Bez licencji otwartego dostępu
dc.rights.uri*
dc.subtypepl
Article
dc.titlepl
Disentangling coordination and alloy effects in transition-metal nanoalloys from their electronic structure
dc.title.journalpl
Physical Review. B, Condensed Matter and Materials Physics
dc.typepl
JournalArticle
dspace.entity.type
Publication
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