caa a22 4500 605511713 CHVBK 20210128105158.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2852-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2852-5 Alptekin Sebahaddin Department of Physics, Faculty of Science, Çankırı Karatekin University, 18100, Çankırı, Turkey aut Pressure-induced phase transition in CrO2 [Elektronische Daten] [Sebahaddin Alptekin] The ab initio constant pressure molecular dynamics technique and density functional theory with generalized gradient approximation (GGA) was used to study the pressure-induced phase transition of CrO2. The phase transition of the rutile (P42/mnm) to the orthorhombic CaCl2 (Pnnm) structure at 30GPa was determined successfully in a constant pressure simulation. This phase transition was analyzed from total energy calculations and, from the enthalpy calculation, occurred at around 17GPa. Structural properties such as bulk modules, lattice parameters and phase transition were compared with experimental results. The phase transition at 12 ± 3GPa was in good agreement with experimental results, as was the phase transition from the orthorhombic CaCl2 (Pnnm) to the monoclinic (P21/c) structure also found at 35GPa. Springer-Verlag Berlin Heidelberg, 2015 High pressure nationallicence Ab initio calculation nationallicence Phase transition nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-5 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2852-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2852-5 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Alptekin Sebahaddin Department of Physics, Faculty of Science, Çankırı Karatekin University, 18100, Çankırı, Turkey aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-5 1610-2940 21:12<1 2015 21 894 SWISSBIB 493463070