Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II

Details Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II

2004-08-25

arxiv.org/abs/cond-mat/0408539v1

Physics

Condensed Matter

Other Condensed Matter

4 pages 4 figures

Scientific paper

10.1088/0953-8984/17/12/009

We present calculation of the high pressure crystal structures in selenium, including rational approximants to the recently reported incommensurate phases. We show how the incommensurate phases can be intuitively explained in terms of imaginary phonon frequencies arising from Kohn anomalies in the putative undistorted phase. We also find inconsistencies between the calculated and experimental Se-II phase - the calculations show it to be a metastable metal while the experiment finds a stable semiconductor. We propose that the experimentally reported structure is probably in error.

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