Phosphorous dimerization in GaP high-pressure polymorph
Abstract
We report on the experimental and theoretical characterization of a novel GaP polymorph formed by laser heating of a single crystal of GaP-II in its stable region near 43 GPa. Thereby formed unstrained multigrain sample at 43 GPa and 1300 K, allowed high-resolution crystallographic analysis. We find an oS24 as an energetically optimized crystal structure contrary to oS8 reported by Nelmes et al. (1997). Our DFT calculation confirms a stable existence of oS24 between 18 – 50 GPa. The emergence of the oS24 structure is related to the differentiation of phosphorous atoms between those forming P-P dimers and those forming P-Ga bonds only. Bonding anisotropy explains the symmetry lowering with respect to what is generally expected for semiconductors high-pressure polymorphs. The metallization of GaP does not occur through a uniform change of the nature of its bonds but through the formation of an anisotropic phase containing different bond types.
- Authors:
-
- Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC), Dept. of Physics and Astronomy
- Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC)
- Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1431321
- Report Number(s):
- SAND-2016-6323J
Journal ID: ISSN 9999-0014; 643385
- DOE Contract Number:
- AC04-94AL85000
- Resource Type:
- Journal Article
- Journal Name:
- Sandia journal manuscript; Not yet accepted for publication
- Additional Journal Information:
- Journal Name: Sandia journal manuscript; Not yet accepted for publication; Journal ID: ISSN 9999-0014
- Publisher:
- Sandia
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Lavina, Barbara, Kim, Eunja, Cynn, Hyunchae, Weck, Philippe F, Seaborg, Kelly, Siska, Emily, Meng, Yue, and Evans, Williams. Phosphorous dimerization in GaP high-pressure polymorph. United States: N. p., 2016.
Web.
Lavina, Barbara, Kim, Eunja, Cynn, Hyunchae, Weck, Philippe F, Seaborg, Kelly, Siska, Emily, Meng, Yue, & Evans, Williams. Phosphorous dimerization in GaP high-pressure polymorph. United States.
Lavina, Barbara, Kim, Eunja, Cynn, Hyunchae, Weck, Philippe F, Seaborg, Kelly, Siska, Emily, Meng, Yue, and Evans, Williams. 2016.
"Phosphorous dimerization in GaP high-pressure polymorph". United States. https://www.osti.gov/servlets/purl/1431321.
@article{osti_1431321,
title = {Phosphorous dimerization in GaP high-pressure polymorph},
author = {Lavina, Barbara and Kim, Eunja and Cynn, Hyunchae and Weck, Philippe F and Seaborg, Kelly and Siska, Emily and Meng, Yue and Evans, Williams},
abstractNote = {We report on the experimental and theoretical characterization of a novel GaP polymorph formed by laser heating of a single crystal of GaP-II in its stable region near 43 GPa. Thereby formed unstrained multigrain sample at 43 GPa and 1300 K, allowed high-resolution crystallographic analysis. We find an oS24 as an energetically optimized crystal structure contrary to oS8 reported by Nelmes et al. (1997). Our DFT calculation confirms a stable existence of oS24 between 18 – 50 GPa. The emergence of the oS24 structure is related to the differentiation of phosphorous atoms between those forming P-P dimers and those forming P-Ga bonds only. Bonding anisotropy explains the symmetry lowering with respect to what is generally expected for semiconductors high-pressure polymorphs. The metallization of GaP does not occur through a uniform change of the nature of its bonds but through the formation of an anisotropic phase containing different bond types.},
doi = {},
url = {https://www.osti.gov/biblio/1431321},
journal = {Sandia journal manuscript; Not yet accepted for publication},
issn = {9999-0014},
number = ,
volume = ,
place = {United States},
year = {Wed Jun 01 00:00:00 EDT 2016},
month = {Wed Jun 01 00:00:00 EDT 2016}
}