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.
Alkuperäiskieli | Englanti |
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Sivut | 24949-24957 |
Julkaisu | Journal of Physical Chemistry C |
Vuosikerta | 122 |
Numero | 43 |
Varhainen verkossa julkaisun päivämäärä | 2018 |
DOI - pysyväislinkit | |
Tila | Julkaistu - 1 marrask. 2018 |
OKM-julkaisutyyppi | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä |
Sormenjälki
Sukella tutkimusaiheisiin 'Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.Tietoaineistot
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USPEX 9.4.4/CRYSTAL17 interface
Kuklin, M. (Creator) & Karttunen, A. (Contributor), Zenodo, 12 marrask. 2019
DOI - pysyväislinkki: 10.5281/zenodo.3559474
Tietoaineisto: Ohjelmisto tai koodi
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Calculations of magnetic transition metal oxides by hybrid DFT methods
Kuklin, M. (Creator) & Karttunen, A. (Creator), NOMAD Repository, 18 lokak. 2018
DOI - pysyväislinkki: 10.17172/NOMAD/2018.10.19-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2018.10.19-1
Tietoaineisto: Dataset