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Computational Materials Science is a very rapidly developing field of theoretical condensed matter physics. It started in the 50's and 60's by invention of sampling techniques such as Monte Carlo and Molecular Dynamics schemes. Another milestone was the formulation of Density Functional Theory and its combination with finite-temperature sampling in the form of ab initio molecular dynamics. Due to enormous progress in algorithms as well in computer hardware over the last decades it gained predictive power and has become invaluable tool in condensed matter physics. It is able to complement the experiment and in some cases even represents the only way to extract information about the properties of the system (e.g. in case of extreme conditions).


Prof. Ing. Roman Martoňák, DrSc.


PhD students:

Mgr. Oto Kohulák

Mgr. Dominika Melicherová

Mgr. Ondrej Tóth


Master students

Bc. Marián Ryník

Bc. Matej Badin


Recent publications:

 Martonak, R
 Atomistic simulations of pressure-induced structural transformations in solids
 Yao, YS, Klug, DD, Martonak, R, Patchkovskii, S
 Dimerization of boron triiodide at high pressure
 PHYSICAL REVIEW B, 83, 214105 (2011)
 Selli, D, Baburin, IA, Martonak, R, Leoni, S
 Superhard sp(3) carbon allotropes with odd and even ring topologies
 PHYSICAL REVIEW B, 84, 161411 (2011)
 Hromadova, L, Martonak, R
 Pressure-induced structural transitions in BN from ab initio metadynamics
 PHYSICAL REVIEW B, 84, 224108 (2011)
 Plasienka, D, Martonak, R
 Study of pressure-induced amorphization in sulfur using ab initio molecular dynamics
 PHYSICAL REVIEW B, 85, 094112 (2012)
 Selli, D, Baburin, IA, Martonak, R, Leoni, S
 Novel metastable metallic and semiconducting germaniums
 SCIENTIFIC REPORTS, 3, 1466 (2013)
  Hromadova, L, Martonak, R, Tosatti, E
  Structure change, layer sliding, and metallization in high-pressure MoS2
  PHYSICAL REVIEW B 87, 144105 (2013)
  Structural evolution in high-pressure amorphous CO2 from ab initio molecular dynamics
  Plasienka, Dusan; Martonak, Roman
  PHYSICAL REVIEW B  Volume: 89   Issue: 13     Article Number: 134105
  Published: APR 16 2014
  Pressure-induced gap closing and metallization of MoSe2 and MoTe2
  Riflikova, Michaela; Martonak, Roman; Tosatti, Erio
  PHYSICAL REVIEW B  Volume: 90   Issue: 3     Article Number: 035108   
  Published: JUL 10 2014
  Transformation pathways in high-pressure solid nitrogen: From molecular N2 to polymeric cg-N
  Plasienka, Dusan; Martonak, Roman
  JOURNAL OF CHEMICAL PHYSICS  Volume: 142   Issue: 9 Article Number: 094505
  Published: MAR 7 2015
  Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations
  Pietrucci, Fabio; Martonak, Roman
  JOURNAL OF CHEMICAL PHYSICS  Volume: 142   Issue: 10 Article Number: 104704
  Published: MAR 14 2015
  Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics
  Plasienka, Dusan; Cifra, Peter; Martonak, Roman
  JOURNAL OF CHEMICAL PHYSICS  Volume: 142   Issue: 15 Article Number: 154502
  Published: APR 21 2015
  High-pressure structure, decomposition, and superconductivity of MoS2
  Kohulak, Oto; Martonak, Roman; Tosatti, Erio
  PHYSICAL REVIEW B  Volume: 91   Issue: 14     Article Number: 144113   
  Published: APR 23 2015
  A metadynamics study of the fcc-bcc phase transition in Xenon at high pressure and temperature
  Tymofiy Lukinov, Anders Rosengren, Roman Martonak, Anatoly B. Belonoshko
  Computational Materials Science 107 (2015) 66-71
  High-pressure layered structure of carbon disulfide
  S. Shahab Naghavi, Yanier Crespo, Roman Martonak, and Erio Tosatti
  PHYSICAL REVIEW B 91, 224108 (2015)
  Creating new layered structures at high pressures: SiS2
  Dusan Plasienka, Roman Martonak & Erio Tosatti
  Scientific Reports | 6:37694 | DOI: 10.1038/srep37694 (2016)
  New high-pressure phases of MoSe2 and MoTe2
  Oto Kohulak and Roman Martonak
  PHYSICAL REVIEW B 95, 054105 (2017)
  High-pressure phase diagram, structural transitions, and persistent nonmetallicity of BaBiO3: Theory and experiment
  Roman Martonak, Davide Ceresoli, Tomoko Kagayama, Yusuke Matsuda, Yuh Yamada,
  and Erio Tosatti
  Ab initio molecular dynamics study of the structural and electronic transition in VO2
  Dusan Plasienka, Roman Martonak and Marcus C. Newton
  PHYSICAL REVIEW B 96, 054111 (2017)
  Free-energy landscapes in magnetic systems from metadynamics
  Jaroslav Tobik, Roman Martonak and Vladimir Cambel
  PHYS. REV. B 96, 140413(R) (2017)
  Synthesis and Raman spectroscopy of a layered SiS2 phase at high pressures
  Yu Wang, Shu-Qing Jiang, Alexander F. Goncharov, Federico A. Gorelli, Xiao-Jia Chen, Dušan Plašienka, Roman Martonak, Erio Tosatti, and Mario Santoro
  The Journal of Chemical Physics 148, 014503 (2018)

  Quantum and classical ripples in graphene
  Juraj Hasik, Erio Tosatti and Roman Martonak



Grants: Slovak Research and Development Agency APVV-15-0496

Novel phases and phase transitions in condensed matter