Ab initio thermodynamics of defective oxide materials

E. Kotomin, D. Gryaznov, E. Blokhin, R.A. Evarestov*

* St. Petersburg University, Russia

We combined first principles calculations of the atomic and electronic structure of point defects in advanced perovskite materials with thermodynamic approach which allowed us to study defect properties under realistic conditions (e.g. high temperatures and moderate gas pressure). Special attention is paid to calculations of phonons which is necessary for the interpretation of Raman- and IR- vibrational spectra as well as determination the phonon contribution to the Gibbs free energy.

The band structure and density of states with respect to the Fermi level EF of defective ZnO. The concentration of  oxygen vacancies was 6.25% . From Gryaznov et al (2013) with 


D. Gryaznov, E. Blokhin, A. Sorokine, E. A. Kotomin, R. A. Evarestov, A. Bussmann-Holder, and J. Maier A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution The Journal of Physical Chemistry C 117(27), 13776–13784 (2013). DOI: 10.1021/jp400609e

E. Blokhin, E. A. Kotomin, and J. Maier First-principles phonon calculations of Fe4+ impurity in SrTiO3 Journal of Physics: Condensed Matter 24, 104024 (2012). DOI: 10.1088/0953-8984/24/10/104024

R. Evarestov, E. Blokhin, D. Gryaznov, E. A. Kotomin, and J. Maier Jahn-Teller effect in the phonon properties of defective SrTiO3 from first principles 

Physical Review B 85, 174303 (1–5) (2012). DOI: 10.1103/PhysRevB.85.174303

R. A. Evarestov, E. Blokhin, D. Gryaznov, E. A. Kotomin, and J. Maier Phonon calculations in cubic and tetragonal phases of SrTiO3: A comparative LCAO and plane-wave study Physical Review B 83(13), 134108 (1–9) (2011). DOI: 10.1103/PhysRevB.83.134108

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