204 citations · 1.3k across the 31 of their papers we have counts for
4 papers · 1 filter
Size-dependent surface energies of Au nanoparticles
D. Holec, P. Dumitraschkewitz, F. D. Fischer +1
Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and \te…
Impact of point defects on the electronic structure of paramagnetic CrN
David Holec, Liangcai Zhou, Zaoli Zhang +1
This paper presents first principles calculations of paramagnetic cubic CrN with the aim to provide deeper insight into recently published transmission electron microscopy-base…
Structural stability and thermodynamics of CrN magnetic phases from ab initio and experiment
Liangcai Zhou, David Holec, Matthias Bartosik +4
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated usi…
Complementary ab initio and X-ray nano-diffraction study of Ta2O5
R. Hollerweger, D. Holec, J. Paulitsch +7
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in…