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Title: A new form of Ca3P2 with a ring of Dirac nodes

Abstract

We report the synthesis and crystal structure of a new high-temperature form of Ca3P2. The crystal structure was determined through Rietveld refinements of synchrotron powder x-ray diffraction data. This form of Ca3P2 has a crystal structure of the hexagonal Mn5Si3 type, with a Ca ion deficiency compared to the ideal 5:3 stoichiometry. This yields a stable, charge-balanced compound of Ca2+ and P3–. We also report the observation of a secondary hydride phase, Ca5P3H, which again is a charge-balanced compound. The calculated band structure of Ca3P2 indicates that it is a three-dimensional Dirac semimetal with a highly unusual ring of Dirac nodes at the Fermi level. The Dirac states are protected against gap opening by a mirror plane in a manner analogous to what is seen for graphene.

Authors:
ORCiD logo; ORCiD logo; ORCiD logo; ; ;
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1193515
Alternate Identifier(s):
OSTI ID: 1225057; OSTI ID: 1421213
Grant/Contract Number:  
W911NF-12-1-0461; DMR 1420541; AC02-06CH11357
Resource Type:
Journal Article: Published Article
Journal Name:
APL Materials
Additional Journal Information:
Journal Name: APL Materials Journal Volume: 3 Journal Issue: 8; Journal ID: ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Synchrotrons; Representation theory; Graphene; Semimetals; X-ray diffraction; Electronic bandstructure; Crystal structure; Crystallography; Stoichiometry; Electronic structure methods

Citation Formats

Xie, Lilia S., Schoop, Leslie M., Seibel, Elizabeth M., Gibson, Quinn D., Xie, Weiwei, and Cava, Robert J. A new form of Ca3P2 with a ring of Dirac nodes. United States: N. p., 2015. Web. doi:10.1063/1.4926545.
Xie, Lilia S., Schoop, Leslie M., Seibel, Elizabeth M., Gibson, Quinn D., Xie, Weiwei, & Cava, Robert J. A new form of Ca3P2 with a ring of Dirac nodes. United States. https://doi.org/10.1063/1.4926545
Xie, Lilia S., Schoop, Leslie M., Seibel, Elizabeth M., Gibson, Quinn D., Xie, Weiwei, and Cava, Robert J. 2015. "A new form of Ca3P2 with a ring of Dirac nodes". United States. https://doi.org/10.1063/1.4926545.
@article{osti_1193515,
title = {A new form of Ca3P2 with a ring of Dirac nodes},
author = {Xie, Lilia S. and Schoop, Leslie M. and Seibel, Elizabeth M. and Gibson, Quinn D. and Xie, Weiwei and Cava, Robert J.},
abstractNote = {We report the synthesis and crystal structure of a new high-temperature form of Ca3P2. The crystal structure was determined through Rietveld refinements of synchrotron powder x-ray diffraction data. This form of Ca3P2 has a crystal structure of the hexagonal Mn5Si3 type, with a Ca ion deficiency compared to the ideal 5:3 stoichiometry. This yields a stable, charge-balanced compound of Ca2+ and P3–. We also report the observation of a secondary hydride phase, Ca5P3H, which again is a charge-balanced compound. The calculated band structure of Ca3P2 indicates that it is a three-dimensional Dirac semimetal with a highly unusual ring of Dirac nodes at the Fermi level. The Dirac states are protected against gap opening by a mirror plane in a manner analogous to what is seen for graphene.},
doi = {10.1063/1.4926545},
url = {https://www.osti.gov/biblio/1193515}, journal = {APL Materials},
issn = {2166-532X},
number = 8,
volume = 3,
place = {United States},
year = {Sat Aug 01 00:00:00 EDT 2015},
month = {Sat Aug 01 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1063/1.4926545

Citation Metrics:
Cited by: 262 works
Citation information provided by
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