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.
|Journal||Journal of Physical Chemistry C|
|Early online date||2018|
|Publication status||Published - 1 Nov 2018|
|MoE publication type||A1 Journal article-refereed|
FingerprintDive into the research topics of 'Crystal Structure Prediction of Magnetic Transition-Metal Oxides by Using Evolutionary Algorithm and Hybrid DFT Methods'. Together they form a unique fingerprint.
USPEX 9.4.4/CRYSTAL17 interface
Kuklin, M. (Creator) & Karttunen, A. (Contributor), 12 Nov 2019
Dataset: Software or code
Calculations of magnetic transition metal oxides by hybrid DFT methods
Kuklin, M. (Creator) & Karttunen, A. (Creator), 18 Oct 2018
DOI: 10.17172/NOMAD/2018.10.19-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2018.10.19-1