Calculations of magnetic transition metal oxides by hybrid DFT methods



The dataset contains files from quantum-chemical calculations implemented by CRYSTAL17 code (v. 1.0.1 and v. 1.0.2) (PBE0 hybrid functional and TZVP basis set. CoO structure was optimized by using SVP basis set). Input parameters of the calculations can be found at the beginning of the CRYSTAL17 output files. In particular, CRYSTAL output files from CRYSTAL17 code are given for the following bulk crystal structures:
(1) a-Fe2O3 (hematite) (spin-unrestricted calculation);
(2) NiO (spin-unrestricted calculation);
(3) CoO (spin-unrestricted calculation);
(4) V2O3 (spin-unrestricted calculation);
(5) Cu2O (spin-restricted calculation). It is nonmagnetic structure;
(6) CuO (spin-unrestricted calculation).

Calculated properties of the studied structures are in good correlation with experimental data. All of these crystal structures were predicted by the evolutionary algorithm based method (USPEX). Please, read the paper ( for more details.
Date made available18 Oct 2018

Research Output

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

Kuklin, M. & Karttunen, A., 1 Nov 2018, In : Journal of Physical Chemistry C. 122, 43, p. 24949-24957

Research output: Contribution to journalArticleScientificpeer-review

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    Cite this

    Kuklin, M. (Creator), Karttunen, A. (Contributor) (18 Oct 2018). Calculations of magnetic transition metal oxides by hybrid DFT methods10.17172/NOMAD/2018.10.19-1