 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 1]](px5058fig1mag.jpg)
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Figure 1
Relative changes in (a) a/a0, (b) b/b0, (c) c/c0, (d) β/β0 and (e) V/V0 as a function of external compression according to experimental (Tumanov et al., 2008  ) and calculated values with and without dispersion correction D3. Parameters with index 0 correspond to normal conditions. The gap corresponds to a 0.76 GPa phase transition and separates the low-pressure phase existence region from the high-pressure phase existence region, in accordance with experimental data (Tumanov et al., 2008). Connecting lines are calculated using B-spline fitting to facilitate the visualization of trends and are guides to the eye. |
![[Figure 1]](px5058fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
