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Title: 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:
 [1];  [2];  [3];  [4];  [1];  [5];  [6];  [3]
  1. Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC), Dept. of Physics and Astronomy
  2. Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  5. Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC)
  6. 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 = {2016},
month = {6}
}