Pressure-induced phase transition in CrO2
| LEADER | caa a22 4500 | ||
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| 001 | 605511713 | ||
| 003 | CHVBK | ||
| 005 | 20210128105158.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2852-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2852-5 | ||
| 100 | 1 | |a Alptekin |D Sebahaddin |u Department of Physics, Faculty of Science, Çankırı Karatekin University, 18100, Çankırı, Turkey |4 aut | |
| 245 | 1 | 0 | |a Pressure-induced phase transition in CrO2 |h [Elektronische Daten] |c [Sebahaddin Alptekin] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a High pressure |2 nationallicence | |
| 690 | 7 | |a Ab initio calculation |2 nationallicence | |
| 690 | 7 | |a Phase transition |2 nationallicence | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-5 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2852-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2852-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Alptekin |D Sebahaddin |u Department of Physics, Faculty of Science, Çankırı Karatekin University, 18100, Çankırı, Turkey |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-5 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||
| 986 | |a SWISSBIB |b 493463070 | ||