M. Kaviani, P. Deak, B. Aradi, T. Frauenheim, J.-P. Chou, and A. Gali, *The proper surface termination for luminescent near-surface NV-centers in diamond.* Nano Letters 14, 4772 (2014).

## Selected papers

P. Deák, J. Kullgren, B. Aradi, T. Frauenheim and L. Kavan, *Water splitting and the band edge positions of TiO _{2}. Electrochim*. Acta 199, 27 (2106).

P. Deák, B Aradi, M. Kaviani, T. Frauenheim, and A. Gali, *The formation of NV-centers in diamond: A theoretical study based on calculated transition and migration of nitrogen- and vacancy-related defects.* Phys. Rev. B **89**, 075203 (2014).

P. Deák, B. Aradi, A. Gagliardi, H. A. Huy, G. Penazzi, B. Yan, T. Wehling, and T. Frauenheim, *Possibility of a field effect transistor, based on Dirac particles in semiconducting anatase TiO _{2} nanowires.* Nano Letters

**13**, 1073 (2013).

P. Deák, B. Aradi, T. Frauneheim, *Quantitative theory of the oxygen vacancy and polaron self-trapping in bulk TiO _{2}.* Phys. Rev. B

**86**, 195206 (2012).

P. Deák, B. Aradi, T. Frauneheim, *Polaronic effects in TiO _{2} calculated bu the HSE06 hybrid functional: Dopant passivation by carrier self-trapping.* Phys. Rev. B

**83**, 155207 (2011).

P. Deák, B. Aradi, and T. Frauenheim, *Band lineup and charge carrier separation in mixed rutile-anatase systems.* J. Phys. Chem. C 115, 3443 (2011).

P. Deák, B. Aradi, T. Frauenheim, E. Janzén, and A. Gali, *Accurate defect levels obtained from the HSE06 range-separated hybrid functional.* Phys. Rev. B 81, 153203 (2010).

J. M. Knaup, P. Deák, A. Gali, Z. Hajnal, T. Frauenheim, and W. J Choyke, *Theoretical study of the mechanism of dry oxidation in 4H-SiC.* Phys. Rev. B **71**, 235321 (2005).

B. Aradi, A. Gali, P. Deák, J. E. Lowther, N. T. Son, E. Janzén, and W. J. Choyke, *Ab initio density functional supercell calculations on hydrogen defects in cubic SiC.* Phs. Rev. B **63**, 245202 (2001)

Z. Hajnal, J. Miró, A. Gali, G. Kiss, F. Réti, P. Deák, R. C. herndon, and M. J. Kuperberg, *The role of oxygen vacancy states in the n-type conduction of ß-Ga _{2}O_{3}.* J. Appl. Phys.

**86**, 3792-3796 (1999).

P. Deák, M. Rosenbauer, M. Stutzmann, J. Weber, and M. S. Brandt, *Siloxene: chemical quantum confinement due to oxygen in a silicon matrix. *Phys. Rev. Lett. **69**, 2531 (1992).

P. Deák, L. C. Snyder, and J. W. Corbett, *Theoretical studies on the core of the 450°C oxygen thermal donors in silicon.* Phys. Rev. B **45**, 11612-11626 (1992).

P. Deák, L. C. Snyder, and J. W. Corbett, *The state and motion of hydrogen in silicon.* Phys. Rev. B **37**, 6887-6892 (1988).