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Comparison of c(2x2)N/Fe(001) and Fe4N(002) surfaces: A density-functional study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F08%3A00309741" target="_blank" >RIV/61388955:_____/08:00309741 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Comparison of c(2x2)N/Fe(001) and Fe4N(002) surfaces: A density-functional study

  • Original language description

    By using first-principles density-functional theory calculations, we compare the properties of c(2x2)N/Fe(001) with the Fe4N(002) surface. We observe a number of similarities as far as the geometry, bond-lengths, local density of electronic states and magnetic moments in the surface region are considered. However, the shortest interatomic distance beteween N and subsurface Fe atom is for c(2x2)N/Fe(001), whereas the shortest bond between N and surface Fe is formed for Fe4N, which leads to some importantdifferences. Particularly, magnetic moments are higher for the c(2x2)N/Fe(001) surface Fe atoms than for Fe4N(002) ones, and the opposite is true for the subsurface Fe atoms.

  • Czech name

    Porovnání povrchů c(2x2)N/Fe(001) a Fe4N(002): Studie metodou funkcionálu hustoty

  • Czech description

    Vlastnosti povrchů c(2x2)N/Fe(001) a Fe4N(002) jsou porovnány za použití metody funkcionálu hustoty. V povrchové oblasti nacházíme podobné vlastnosti pro geometrii, délky vazeb a lokální hustotu elektronických stavů. Nejkratší vzdálenost je však mezi N apodpovrchovým atomem Fe pro c(2x2)N/Fe(001), zatímco mezi N a povrchovým Fe pro Fe4N, což vede k důležitým rozdílům. Magnetické momenty jsou vyšší pro atomy Fe v povrchu c(2x2)N/Fe(001) než v povrchu Fe4N(002), a opak platí pro podpovrchové atomy Fe.

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2008

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Physics-Condensed Matter

  • ISSN

    0953-8984

  • e-ISSN

  • Volume of the periodical

    20

  • Issue of the periodical within the volume

    7

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    5

  • Pages from-to

  • UT code for WoS article

    000252927500026

  • EID of the result in the Scopus database