Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.

Issue 2, 2016
Previous Article Next Article

A combined computational and experimental investigation of Mg doped α-Fe2O3

Author affiliations


In the current work, pristine α-Fe2O3 metal oxide was doped with Mg in an attempt to modulate its electronic properties. To this end, we employed an experimental high throughput strategy, including scanning XRD and optical spectroscopy, which were complimented by atomistic density functional theory (DFT) calculations. The combined study reveals that at Mg/Fe atomic ratios up to ∼1/3, the bandgaps of the hematite–Mg composite materials are similar to that of the pure material. The observed bandgaps are rationalized by electronic band structure and density of states calculations. Additional rationale for the similar bandgaps in pure and doped hematite is provided by topological Bader charge analyses, which indicate that the Mg and Fe ions in the hematite matrix have similar partial atomic charges. Nonetheless, the small charge density difference between the Mg and Fe ions induces a slight spin polarization on both oxygen and Fe ions, resulting in changes in the band edges. Further charge density analyses, using charge density maps and chemical-bonding analyses with the crystal orbital Hamiltonian population scheme, indicate that Mg forms ionic bonds with the neighboring oxygen atoms. This change from iron–oxygen covalent bonds to a more ionic nature for magnesium–oxygen bonds is probably responsible for the reduction observed in the computed bulk modulus of α-Mg0.17Fe1.83O3 (193 GPa) compared to α-Fe2O3 (202 GPa).

Graphical abstract: A combined computational and experimental investigation of Mg doped α-Fe2O3

Back to tab navigation

Supplementary files

Article information

06 Oct 2015
16 Nov 2015
First published
23 Nov 2015

Phys. Chem. Chem. Phys., 2016,18, 781-791
Article type
Author version available

A combined computational and experimental investigation of Mg doped α-Fe2O3

M. Kosa, H. N. Barad, V. Singh, D. A. Keller, K. Shimanovich, S. Rühle, A. Y. Anderson, A. Zaban and D. T. Major, Phys. Chem. Chem. Phys., 2016, 18, 781
DOI: 10.1039/C5CP05987A

Social activity

Search articles by author