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Ab initio calculations of pressure-induced structural phase transitions of GeTe

Cited 29 time in Web of Science Cited 29 time in Scopus
Authors

Do, Gap-Seok; Kim, Jinwoong; Jhi, Seung-Hoon; Park, Cheol-Hwan; Louie, Steven G.; Cohen, Marvin L.

Issue Date
2010-08
Publisher
American Physical Society
Citation
Physical Review B - Condensed Matter and Materials Physics, Vol.82 No.5, p. 054121
Abstract
Structural phase transitions of GeTe are studied with the use of the ab initio pseudopotential density-functional method. Transition pathways and pressures for NaCl-to-CsCl structures are investigated considering three different paths, namely, the Watanabe, Tolédano, and modified Buerger pathways. Structural and electronic properties of the phases are also studied near the transition pressures. Our calculations show that GeTe exhibits very complex transition behaviors at intermediate pressures around 20 GPa, implying the existence of mixed phases in this pressure range. It is found that the Te4d orbitals require careful treatment to properly describe the structural and electronic properties of GeTe. © 2010 The American Physical Society.
ISSN
1098-0121
URI
https://hdl.handle.net/10371/202360
DOI
https://doi.org/10.1103/PhysRevB.82.054121
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  • College of Natural Sciences
  • Department of Physics and Astronomy
Research Area Condensed Matter Physics, Nanoscale Photonics, Nanoscale Physics, 나노 물리와 나노 광자학, 응집 물질 물리

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