Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3086043
Keywords
cadmium compounds; free energy; high-pressure solid-state phase transformations; II-VI semiconductors
Funding
- Engineering and Physical Sciences Research Council [APVV-0442-07, VEGA 1/0096/08, VVCE0058-07]
- Centre of Excellence of the Slovak Academy of Sciences (CENG)
- EPSRC [EP/F037457/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F037457/1] Funding Source: researchfish
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We present a computational study of pressure-induced structural phase transitions in bulk CdSe. Thanks to the use of the metadynamics technique we were able to observe the phase transitions at room temperature close to the experimental transition pressure. We discuss the transition mechanisms from four-coordinated wurtzite and zinc blende to six-coordinated rock salt, as well as the reverse transitions, where we found a mixed wurtzite/zinc blende stacking.
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