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Computational Materials


A parametric study concerning the U value in the framework of the DFT+U method was undertaken to determine the best U value for almost all transition metals and some rare earths regarding their most stable structure/phase and their respective simplest oxide. An open access "computational materials" database was created including lattice parameters, atomic partial magnetic moment, band gap and heat of formation of the selected U values along with their literature data provided for comparative reasons. This database is a useful tool in order to “synthesize” the computational parameters of complex mixed metal oxides for fast materials investigation and screening purposes.

For gaining access to the database, please send an This e-mail address is being protected from spambots. You need JavaScript enabled to view it to Nikolaos Tsongidis stating affiliation and scope of use.

Fe3O4
Lorentzou S., Karagiannakis G., Dimitrakis D., Pagkoura C., Zygogianni A., Konstandopoulos A.G. (2015) "Thermochemical Redox Cycles over Ce-Based Oxides", Energy Procedia, 69, pp. 1800-1809; Also in Proceedings of SolarPACES 2014 International Conference, Beijing, China, September 16-19
Relative Literature
Dimitrakis D.A., Tsongidis N.I., Konstandopoulos A.G. (2016) "Reduction Enthalpy and Charge Distribution of Substituted Ferrites and Doped Ceria for Thermochemical Water and Carbon Dioxide Splitting with DFT+U", Physical Chemistry Chemical Physics, 18 (34), pp. 23587-23595.


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