Modelling noncollinear spin structure in YNiO sub(3) perovskite: a GGA+U APW approach

Modelling noncollinear spin structure in YNiO sub(3) perovskite: a GGA+U APW approach

In this work we compute the magnetic spin structure of the YNiO3 perovskite using the noncollinear APW implementation of WIEN2K. We compare LDA+U, GGA+U results to experimental results and find an improvement in comparison to previous theoretical work supposing an antiferromagnetic collinear aligmne...

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Veröffentlicht in:Journal of physics. Conference series 2011-01, Vol.289 (1), p.1-7
Hauptverfasser: Szwaja, Malgorzata, Calvayrac, Florent
Format: Artikel
Sprache:eng
Schlagworte:
Antiferromagnetism
Modelling
Perovskites
Spin structure
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Zusammenfassung:In this work we compute the magnetic spin structure of the YNiO3 perovskite using the noncollinear APW implementation of WIEN2K. We compare LDA+U, GGA+U results to experimental results and find an improvement in comparison to previous theoretical work supposing an antiferromagnetic collinear aligmnent of the magnetic momenta.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/289/1/012002