61 citations · 117 across the 5 of their papers we have counts for
5 papers
Structural evolution of amorphous polymeric nitrogen from \textit{ab initio} molecular dynamics simulations and evolutionary search
Dominika Melicherová, Oto Kohulák, Dušan Plašienka +1
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as…
Pressure-induced gap closing and metallization of MoSe and MoTe
Michaela Rifliková, Roman Martoňák, Erio Tosatti
Layered molybdenum dichalchogenides are semiconductors whose gap is controlled by delicate interlayer interactions. The gap tends to drop together with the interlayer distance, sug…
High Pressure Structure and Decomposition of MoS
Oto Kohulák, Roman Martoňák, Erio Tosatti
The high pressure structural and electronic evolution of bulk MoS, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theore…
Study of pressure-induced amorphization in sulfur using \textit{ab initio} molecular dynamics
Dušan Plašienka, Roman Martoňák
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting…
Structural evolution in high-pressure amorphous CO from \textit{ab initio} molecular dynamics
Dušan Plašienka, Roman Martoňák
By employing molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found sever…