Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

2 Sitaatiot (Scopus)
285 Lataukset (Pure)

Abstrakti

Although numerous crystal structures have been successfully predicted by using currently available computational techniques, prediction of strongly correlated systems such as transition-metal oxides remains a challenge. To overcome this problem, we have interfaced evolutionary algorithm-based USPEX method with the CRYSTAL code, enabling the use of Gaussian-type localized atomic basis sets and hybrid density functional (DFT) methods for the prediction of crystal structures. We report successful crystal structure predictions of several transition-metal oxides (NiO, CoO, α-Fe2O3, V2O3, and CuO) with correct atomic magnetic moments, spin configurations, and structures by using the USPEX method in combination with the CRYSTAL code and Perdew-Burke-Ernzerhof (PBE0) hybrid functional. Our benchmarking results demonstrate that USPEX + hybrid DFT is a suitable combination to reliably predict the magnetic structures of strongly correlated materials. Copyright © 2018 American Chemical Society.
AlkuperäiskieliEnglanti
Sivut24949-24957
JulkaisuJournal of Physical Chemistry C
Vuosikerta122
Numero43
Varhainen verkossa julkaisun päivämäärä2018
DOI - pysyväislinkit
TilaJulkaistu - 1 marraskuuta 2018
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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  • Tietoaineistot

    Calculations of magnetic transition metal oxides by hybrid DFT methods

    Kuklin, M. (Creator) & Karttunen, A. (Contributor), 18 lokakuuta 2018

    Tietoaineisto: Dataset

    USPEX 9.4.4/CRYSTAL17 interface

    Kuklin, M. (Creator) & Karttunen, A. (Contributor), 12 marraskuuta 2019

    Tietoaineisto: Dataset

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