Pressure-induced phase transition and structural properties of CrO₂

Structural, magnetic and electronic properties of CrO2 at multimegabar pressures

“…4 displays the compression of volumes of various phases as a function of pressure and previous experimental and theoretical data are plotted for comparison. 24,27 Our results are generally larger than those obtained by experiments and calculated from simulations. It is widely accepted that GGA tends to overestimate the experimental volume whereas LDA underestimates it.…”

“…Our results do not support the FM-NM-FM transition proposed by Kim et al 26 Comparing previous investigations with our data, we are able to nd out that magnetism affects not only the structural stability of CrO 2 at high pressures but also other physical properties such as elasticity. [26][27][28] The DOS of various energetically favorable CrO 2 phases at high pressures calculated by the GGA + U method are plotted in Fig. 7.…”

“…[24][25][26] Theoretical computations predicted a further transition to the CaF 2 -type structure at 89.6 GPa. 25 Recently, Wu et al 27 predicted a pressure-induced phase transition sequence of rutile-type / CaCl 2 -type / pyrite-type / CaF 2 -type for CrO 2 whereas calculated results by the GGA method demonstrated that CrO 2 underwent a transition sequence of rutile-type / CaCl 2 -type / PbO 2 -type / pyrite-type at high pressures. 28 Obviously, there exists considerable discrepancy between different computational studies on CrO 2 .…”

“…Published on 09 July 2018. Downloaded on 9/1/2020 8:52:15 AM.This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.structural transition is calculated to occur at 47 GPa whereas Wu et al27 predicted it to be 23.9 GPa. As shown inTable 1, data from Wu et al are perfectly consistent with our results of the NM pyrite-type CrO 2 .…”

Pressure-Induced Phase Transformations, Electronic Properties and Intermediate Phases of Chromium Dioxide

“…The equilibrium unit cell lattice constants of CrO 2 are obtained as a = 4.3754 Å, and c/a = 0.5927. These values are comparable with the previous experimental results of a = 4.4190-4.4320 Å and c/a = 0.6568-0.6597 [12,16,19,21] and the theoretical results of a = 4.3840-4.4560 Å and c/a = 0.6349-0.6597 [18,30,31].…”