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Most important publications of the last 5 years

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

Phys. Stat. Sol. RRL, DOI 10.1002/pssr.201409139

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

Phys. Stat. Sol. RRL, DOI 10.1002/pssr.201409048

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.

Nanoletters 13, 1073 (2013).

M. Kaviani, P. Deák, B. Aradi, T. Köhler, and T, Frauenheim, How small nanodiamonds can be? MD study of stability against graphitization.

Diamond and Rel. Mater. 33, 78 (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]

B. Aradi, P. Deák, Huynh Anh Huy, A. Rosenauer, and T. Frauenheim, The role of symmetry in the stability and electronic structure of titanium dioxide nanowires.

    J. Phys. Chem. C 115, 18494 (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).

Huynh Anh Huy, B. Aradi, T. Frauenheim, and P. Deák, Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO2
    Phys. Rev. B 83, 155201 (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).

M. Vörös, P. Deák, T. Frauenheim, and A. Gali, The absorption of oxygenated silicon carbide nanoparticles
    J. Chem. Phys. 133, 064705 (2010).

M. Vörös, P. Deák, T. Frauenheim, and A. Gali, The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations
    Appl. Phys. Lett. 96, 051909 (2010).

P. Deák, B. Aradi, J. M. Knaup, and T. Frauenheim, Hydrogen adsorption and etching on the Si-rich 3C-SiC(001)3´2 surface: First-principles molecular dynamics calculations
    Phys. Rev. B 79, 085314 (2009).

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).