Title:    DFT+U Study of the electronic, magnetic and mechanical properties of Co, CoO, and Co3O4

Citation
Cadi-Essadek A, Roldan A, Santos-Carballal A, et al.  (2018). DFT+U Study of the electronic, magnetic and mechanical properties of Co, CoO, and Co3O4. Cardiff University. https://doi.org/10.17035/d.2018.0061874165

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2018

Data format: xlsx

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2018.0061874165

DOI URL: http://doi.org/10.17035/d.2018.0061874165

Description
Cobalt nanoparticles play an important role as a catalyst in the Fischer-Tropsch synthesis. During the reaction process, cobalt nanoparticles can become oxidised leading to the formation of two phases: CoO rock-salt and Co3O4 cubic spinel. It is therefore important to develop a fundamental description, at the atomic scale, of cobalt and its oxide phases which we have done here using density functional theory with the Dudarev approach to account for the on-site Coulomb interactions (DFT+U). We have explored different Ueff values, ranging from 0 to 5 eV, and found that Ueff = 3.0 eV describes most appropriately the mechanical properties, as well as the electronic and magnetic structures of Co, CoO, and Co3O4.

The data described here are:

1- Calculated lattice parameters (c/a) for Co and (a) for the cubic cells of CoO and Co3O4 for different U values.

2- The calculated bulk modulus for different U values for Co, CoO, and Co3O4.

3- The magnetic moment per Co atom and band gap as a function of the U parameter for Co, CoO, and Co3O4.

4- The percent error of the unit cell, bulk modulus, magnetic moment, and band gap, as a function of the U parameter for Co, CoO, and Co3O4

5- The Electronic density of states (DOS) of Co, CoO, and Co3O4

6- The elastic constants (in GPa) of the three materials Co, CoO and Co3O4