10.9k citations
- Joint Institute for Nuclear ResearchRU314 papers
- University of LiverpoolGB284 papers
- National and Kapodistrian University of AthensGR281 papers
- Yale UniversityUS279 papers
- Lawrence Berkeley National LaboratoryUS278 papers
- The Ohio State UniversityUS278 papers
- University of TsukubaJP275 papers
- University College LondonGB268 papers
- University of GlasgowGB266 papers
- University of OxfordGB265 papers
- Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di FrascatiIT263 papers
- Michigan State UniversityUS262 papers
8 papers · 1 filter
Ge type-II clathrate as precursor for the synthesis of metastable germanium polymorphs: a computational study
Daniele Selli, Igor A. Baburin, Roman Martoňák +1
The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressu…
Pressure-induced structural transformation of clathrate Ge via an ultrafast recrystallization of an amorphous intermediate
Marián Ryník, Stefano Leoni, Roman Martoňák
We study the pressure-induced structural transformation of Ge clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphiz…
Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties
Dario Rocca, Anant Dixit, Michael Badawi +3
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated w…
New High-Pressure Phases of MoSe and MoTe
Oto Kohulák, Roman Martoňák
Three Mo-based transition metal dichalcogenides MoS, MoSe and MoTe share at ambient conditions the same structure 2H, consisting of layers where Mo atoms are surrou…
High pressure layered structure of carbon disulfide
S. Shahab Naghavi, Yanier Crespo, Roman Martonak +1
Solid CS is superficially similar to CO, with the same molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. W…
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…