Phase transition of cadmium fluoride under high pressure

• Published in: Solid state communications Vol. 151; no. 24; pp. 1899 - 1902
• Main Authors: Liu, Guangtao, Wang, Hui, Ma, Yanmei, Ma, Yanming
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.12.2011; Elsevier
• Subjects: A. Semiconductors; C. Crystal structure and symmetry; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; D. Phase transitions; E. Synchrotron radiation; Electron density of states and band structure of crystalline solids; Electron states; Equations of state, phase equilibria, and phase transitions; Exact sciences and technology; Physics; Semiconductor compounds; Solid-solid transitions; Specific phase transitions; D. Phase transitions; E. Synchrotron radiation; C. Crystal structure and symmetry; A. Semiconductors; Raman spectra; Pressure effects; Semiconductor materials; Phase transformations; XRD; Crystal symmetry; High pressure; Electronic structure; Density functional method; Ab initio calculations; Cadmium fluoride; Synchrotron radiation; Local density approximation; Crystal structure
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2011.09.027

We investigated the high pressure phases of CdF 2 by a joint theoretical and experimental study. The structural and electronic properties of CdF 2 were extensively explored to high pressure by ab initio calculations based on the density functional theory. A structural phase transition from the fluorite-type ( Fm-3m, Z = 4 ) structure to the cotunnite-type ( Pnma, Z = 4 ) structure was estimated below 8 GPa, and this phase transition was examined by the high pressure experiments up to 35 GPa at room temperature. Both high pressure angle dispersive X-ray diffraction and Raman spectroscopy experiments provided convincing evidence to verify the phase transition. Our work makes clear pressure-induced phase transitions and structural information of CdF 2 under high pressure. ► This paper systematically investigated the high pressure phases of CdF 2 by a joint theoretical and experimental study. ► A high pressure phase was observed above 7 GPa in transition metal fluoride for the first time. ► This work enriches the information of divalent metal fluoride under high pressure.