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Most important publications of the last 5 years

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). 

P. Deák, J. Kullgren, and T. Frauenheim, Polarons and oxygen vacancies at the surface of anatase TiO2.

Phys. Stat. Sol. RRL, 8, 583 (2014).

J. Kullgren, H. A. Huy, B. Aradi, and T Frauenheim, Theoretical study of charge separation at the rutile-anatase interface.

Phys. Stat. Sol. RRL, 8, 566 (2014).

P. Deák, B Aradi, M. Kaviani, T. Frauenheim, and A. Gali, The formation of NV-centers in diamond: A theoretical study base don 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 TiO2 nanowires.

Nano Letters 13, 1073 (2013).

H. A. Huy, B. Aradi, T. Frauengeim, and P. Deák, Comparison of Nb- and Ta-doping of anatase TiO2 for transparent oxide applications.

J. Appl. Phys. 112, 016103 (2102).

P. Deák, B. Aradi, T. Frauneheim, Quantitative theory of the oxygen vacancy and polaron self-trapping in bulk TiO2 

Phys. Rev. B 86, 195206 (2012).

P. Deák, B. Aradi, T. Frauneheim, Polaronic effects in TiO2 calculated bu the HSE06 hybrid functional: Dopant passivation by carrier self-trapping.

Phys. Rev. B 83, 155207 (2011).

A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello, and C. G. Van de Walle (eds.), Advanced calculations for defects in materials

    [Wiley-VCH, Berlin 2011]

R. Wanbayor, P. Deák, T. Frauenheim, and V. Ruangpornvisuti, First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface

    J. Chem. Phys. 134, 104701 (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, and T. Frauenheim, Polaronic effects in TiO2 calculated by the HSE06 hybrid functional: Dopant passivation by carier self-trapping

    Phys. Rev. B 83, 155207 (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).

A. Gali, E. Janzén, P. Deák, G. Kresse, and E. Kaxiras, Theory of the Spin-Conserving Excitation of the N-V Ceter in Diamond

    Phys. Rev. Lett. 103, 186404 (2009).