most citedControlling Projection-Space Artifacts in DFT+U via Projection-Consistent U_{eff}

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cond-mat.mtrl-sci2026

Ferroelastic instability in rutile TiO2 and thermodynamic suppression of the CaCl2-type phase

Jared Pohlmann, Anjy-Joe Olatunbosun, Kenneth Park

We investigate the role of the CaCl2-type (Pnnm) phase in the high-pressure transformation of rutile TiO2, whose experimental signature has remained elusive. While analogies with o…