Theoretical study of the structural , electronic and vibrational properties of CdIn 2 Te 4

Content Provider	Semantic Scholar
Author	Fuentes-Cabrera, Miguel Dong, Jianjun Sankey, Otto F.
Abstract	The structural, electronic and vibrational properties of the ordered-vacancy compound CdIn2Te4 have been studied theoretically in three phases. They are the tetragonal 4 I and 2m 4 I phases, and a potential high-pressure m 3 Fd phase. We find that (i) the 4 I and 2m 4 I are virtually identical in energy, (ii) a high pressure phase transition from either tetragonal phase to the m 3 Fd is unlikely, and (iii) the tetragonal phases are semiconducting with a direct band gap, while the m 3 Fd is metallic. We have calculated the Raman and IR modes for the 2m 4 I phase and compare with experiment.
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Alternate Webpage(s)	https://www.fis.cinvestav.mx/~smcsyv/supyvac/9/sv931099.pdf
Language	English
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Content Type	Text
Resource Type	Article