DOI: 10.1063/1.3086043. Pressure-induced structural phase transitions in CdSe: A metadynamics study

Pressure-induced structural phase transitions in CdSe: A metadynamics study

10.1063/1.3086043

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Bealing, C., MartoÅÃ¡k, R., & Molteni, C. (2009). Pressure-induced structural phase transitions in CdSe: A metadynamics study. The Journal of Chemical Physics, 130(12).

Authors 3

Clive Bealing (first)
Roman Martoňák (additional)
Carla Molteni (additional)

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Dates

Type	When
Created	16 years, 5 months ago (March 31, 2009, 1:57 a.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 11:55 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:52 a.m.)
Issued	16 years, 5 months ago (March 27, 2009)
Published	16 years, 5 months ago (March 27, 2009)
Published Online	16 years, 5 months ago (March 27, 2009)
Published Print	16 years, 5 months ago (March 28, 2009)

Funders 0

None

BibTeX

@article{Bealing_2009, title={Pressure-induced structural phase transitions in CdSe: A metadynamics study}, volume={130}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3086043}, DOI={10.1063/1.3086043}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bealing, Clive and Martoňák, Roman and Molteni, Carla}, year={2009}, month=mar }

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  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2009,
        3,
        28
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2009,
        3,
        27
      ]
    ]
  },
  "article-number": "124712"
}