204 citations · 1.3k across the 31 of their papers we have counts for
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Macroscopic Elastic Properties of Textured ZrN--AlN Polycrystalline Aggregates: From Ab initio Calculations to Grain-Scale Interactions
David Holec, Peter Wagner, Ferenc Tasnádi +4
Despite the fast development of computational materials modelling, theoretical description of macroscopic elastic properties of textured polycrystalline aggregates starting from ba…
Ab initio study of point defects in NiTi-based alloys
David Holec, Martin Friák, Antonín Dlouhý +1
Changes in temperature or stress state may induce reversible B2(R) B19' martensitic transformations and associated shape memory effects in close-t…
Ab initio study of the alloying effect of transition metals on structure, stability and ductility of CrN
Liangcai Zhou, David Holec, Paul. H. Mayrhofer
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in th…
Tunable optoelectronic and ferroelectric properties in Sc-based III-nitrides
Siyuan Zhang, David Holec, Wai Y. Fu +2
Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.…