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Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F99%3A00003910" target="_blank" >RIV/00216224:14310/99:00003910 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation

  • Original language description

    The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximation (GGA). It is shown that the analysis of both spin-polarized and non-spin-polarized states is essential in order to correctly obtain the energetics of the phase transformation. Our calculations make it possible to locate, with high precision, the transition configuration at which the bcc ferromagnetic structure transforms into the hcp nonmagnetic structure.

  • Czech name

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    BM - Solid-state physics and magnetism

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    1999

  • Confidentiality

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

Data specific for result type

  • Article name in the collection

    MRS Symposium Proceedings

  • ISBN

    1-55899-444-0

  • ISSN

  • e-ISSN

  • Number of pages

    5

  • Pages from-to

    523

  • Publisher name

    V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem

  • Place of publication

    Pittsburgh (USA)

  • Event location

    Pittsburgh (USA)

  • Event date

    Jan 1, 1999

  • Type of event by nationality

    WRD - Celosvětová akce

  • UT code for WoS article