Publications of S. Leoni

Selli, D.; Baburin, I. A.; Martonák, R.; Leoni, S.: Novel metastable metallic and semiconducting germaniums. Scientific Reports 3, 1466, pp. 1466-1 - 1466-6 (2013)

Boulfelfel, S. E.; Seifert, G.; Grin, Y.; Leoni, S.: Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus. Physical Review B 85 (1), 014110, pp. 014110-1 - 014110-6 (2012)

Baburin, I. A.; Assfour, B.; Seifert, G.; Leoni, S.: Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties. Dalton Transactions 40 (15), pp. 3796 - 3798 (2011)

Selli, D.; Baburin, I. A.; Martoňák, R.; Leoni, S.: Superhard s p³ carbon allotropes with odd and even ring topologies. Physical Review B 84 (16), 161411, pp. 161411-1 - 161411-5 (2011)

Baburin, I. A.; Leoni, S.: Modelling polymorphs of metal–organic frameworks: a systematic study of diamondoid zinc imidazolates. CrystEngComm 12 (10), pp. 2809 - 2816 (2010)

Craco, L.; Laad, M. S.; Leoni, S.: Low-temperature metal-insulator transition in the electron-doped iron chalcogenide FeSe superconductor. Europhysics Letters 91 (2), 27001, pp. 27001-1 - 27001-6 (2010)

Leoni, S.: Structural transitions in solids. Acta Crystallographica Section A 66 (5), pp. 505 - 506 (2010)

Mercuri, F.; Leoni, S.; Green, J. C.; Wilson, M.: Atomistic engineering in the control of the electronic properties of CdSe nanotubes. Physical Review B 82 (15), 155429, pp. 155429-1 - 155429-5 (2010)

Paściak, M.; Boulfelfel, S. E.; Leoni, S.: Polarized Cluster Dynamics at the Paraelectric to Ferroelectric Phase Transition in BaTiO₃. Journal of Physical Chemistry B 114 (49), pp. 16465 - 16470 (2010)

Paściak, M.; Wołcyrz, M.; Pietraszko, A.; Leoni, S.: Local structure in the paraelectric phase of Cd₂Nb₂O₇ determined from x-ray diffuse scattering, by means of ab initio molecular dynamics and Monte Carlo modeling. Physical Review B 81, 014107, pp. 014107-1 - 014107-6 (2010)

Bergner, C.; Vashook, V.; Leoni, S.; Langbein, H.: VNb₉O_25-δ-Synthesis, electrical conducting behaviour and density functional theory (DFT) calculation. Journal of Solid State Chemistry 182, pp. 2053 - 2060 (2009)

Craco, L.; Laad, M. S.; Leoni, S.; Rosner, H.: Self-doping induced orbital-selective Mott transition in Hg₂Ru₂O₇. Physical Review B 79, 075125, pp. 075125-1 - 075125-5 (2009)

Höhn, P.; Hoffmann, S.; Hunger, J.; Leoni, S.; Nitsche, F.; Schnelle, W.; Kniep, R.: β-Ca₃N₂: A Metastable Nitride in the System Ca-N. Chemistry A European Journal 15, pp. 3419 - 3425 (2009)

Laad, M. S.; Craco, L.; Leoni, S.; Rosner, H.: Electrodynamic response of incoherent metals: Normal phase of iron pnictides. Physical Review B 79, 024515, pp. 024515-1 - 024515-14 (2009)

Leoni, S.: Deconstructing Sodalite with Hyperbolic Tilings: A PNS Approach. Zeitschrift für Anorganische und Allgemeine Chemie 635, pp. 619 - 623 (2009)

Baburin, I. A.; Leoni, S.; Seifert, G.: Enumeration of Not-Yet-Synthesized Zeolitic Zinc Imidazolate MOF Networks: A Topological and DFT Approach. Journal of Physical Chemistry B 112, pp. 9437 - 9443 (2008)

Boulfelfel, S. E.; Leoni, S.: Competing intermediates in the pressure-induced wurtzite to rocksalt phase transition in ZnO. Physical Review B 78, 125204, pp. 125204-1 - 125204-7 (2008)

Bräunling, D.; Leoni, S.; Mills, A. M.; Ruck, M.: Gerüstverbindungen mit beweglichen La^III-Kationen: Synthesen, Kristallstrukturen und Strukturdynamik der Lanthan(III)-Eisen(II)-Sulfid-Halogenide La₅₃Fe₁₂S₉₀X₃ (X = Cl, Br, I). Zeitschrift für Anorganische und Allgemeine Chemie 634, pp. 107 - 114 (2008)

Craco, L.; Laad, M. S.; Leoni, S.; Rosner, H.: Normal-state correlated electronic structure of iron pnictides from first principles. Physical Review B 78, 134511, pp. 134511-1 - 134511-7 (2008)

Craco, L.; Laad, M. S.; Leoni, S.; Rosner, H.: Theory of the orbital-selective Mott transition in ferromagnetic YTiO₃ under high pressure. Physical Review B 77, 075108, pp. 075108-1 - 075108-5 (2008)