skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Abstract

The few reported members of the antiperovskite structure class $$Ae_3Pn_APn_B$$ of alkaline earth $(Ae = Ca$,Sr,Ba) pnictides $(Pn = N$,P,As,Sb,Bi) compounds are all based on the $B$-site anion $$Pn_B$$ = N. All fit can be categorized as narrow gap semiconductors, making them of interest for several reasons. Because chemical reasoning suggests that more members of this class may be stable, we provide here a density functional theory (DFT) based survey of this entire class of 3 x 5 x 5 compounds. We determine first the relative energetic stability of the distribution of pairs of $Pn$ ions in the $A$ and $B$ sites of the structure, finding that the $B$ site always favors the small pnictogen anion. The trends of the calculated energy gaps with $Ae$ cation and $Pn$ anions are determined, and we study effects of spin-orbit coupling as well as two types of gap corrections to the conventional DFT electronic spectrum. Because there have been suggestions that this class harbors topological insulating phases, we have given this possibility attention and found that energy gap corrections indicate the cubic structures will provide at most a few topological insulators. Structural instability is addressed by calculating phonon dispersion curves for a few compounds, with one outcome being that distorted structures should be investigated further for thermoelectric and topological character. Examples of the interplay between spin-orbit coupling and strain on the topological nature are provided. Finally, a case study of $$Ca_3BiP$$ including the effect of strain illustrates how a topological semimetal can be transformed into topological insulator and Dirac semimetal.

Authors:
 [1];  [1]
  1. Univ. of California, Davis, CA (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544339
Alternate Identifier(s):
OSTI ID: 1415669
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 3; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Goh, Wen Fong, and Pickett, Warren E. Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.035202.
Goh, Wen Fong, & Pickett, Warren E. Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds. United States. doi:10.1103/PhysRevB.97.035202.
Goh, Wen Fong, and Pickett, Warren E. Thu . "Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds". United States. doi:10.1103/PhysRevB.97.035202. https://www.osti.gov/servlets/purl/1544339.
@article{osti_1544339,
title = {Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds},
author = {Goh, Wen Fong and Pickett, Warren E.},
abstractNote = {The few reported members of the antiperovskite structure class $Ae_3Pn_APn_B$ of alkaline earth $(Ae = Ca$,Sr,Ba) pnictides $(Pn = N$,P,As,Sb,Bi) compounds are all based on the $B$-site anion $Pn_B$ = N. All fit can be categorized as narrow gap semiconductors, making them of interest for several reasons. Because chemical reasoning suggests that more members of this class may be stable, we provide here a density functional theory (DFT) based survey of this entire class of 3 x 5 x 5 compounds. We determine first the relative energetic stability of the distribution of pairs of $Pn$ ions in the $A$ and $B$ sites of the structure, finding that the $B$ site always favors the small pnictogen anion. The trends of the calculated energy gaps with $Ae$ cation and $Pn$ anions are determined, and we study effects of spin-orbit coupling as well as two types of gap corrections to the conventional DFT electronic spectrum. Because there have been suggestions that this class harbors topological insulating phases, we have given this possibility attention and found that energy gap corrections indicate the cubic structures will provide at most a few topological insulators. Structural instability is addressed by calculating phonon dispersion curves for a few compounds, with one outcome being that distorted structures should be investigated further for thermoelectric and topological character. Examples of the interplay between spin-orbit coupling and strain on the topological nature are provided. Finally, a case study of $Ca_3BiP$ including the effect of strain illustrates how a topological semimetal can be transformed into topological insulator and Dirac semimetal.},
doi = {10.1103/PhysRevB.97.035202},
journal = {Physical Review B},
issn = {2469-9950},
number = 3,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1 FIG. 1: (a) The antiperovskite structure of Ca3BiP with tetragonal compression along (001), the space group becomes $P$4/mmm. Ca2+ ions lie on two nonequivalent sites(blue and green). (b) Band structure and density of states of cubic Ca3BiP, without SOC. P 3p bands provide the lowest valence states, while Bi 6pmore » bands comprise the highest valence states. Ca 4s and 3d orbitals dominate the lower conduction states. The gap of 0.2 eV occurs at $Γ$, throughout the rest of the zone the gap is large.« less

Save / Share:

Works referenced in this record:

Prediction study of the structural, elastic, electronic and optical properties of the antiperovskite
journal, December 2009


Prediction study of the structural, elastic and electronic properties of ANSr3 (A=As, Sb and Bi)
journal, October 2009


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

FP-APW+lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr3 (A=As, Sb and Bi) under pressure effect
journal, April 2010


Prediction of Stable Nitride Perovskites
journal, August 2015


Structural, elastic and electronic properties of the hexagonal anti-perovskites SbNBa3 and BiNBa3
journal, June 2010


Spin texture on the Fermi surface of tensile-strained HgTe
journal, January 2013


(Sr3N)E and (Ba3N)E (E = Sb, Bi): Synthesis, Crystal Structures, and Physical Properties
journal, November 2004

  • G�bler, Frank; Kirchner, Martin; Schnelle, Walter
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 630, Issue 13-14
  • DOI: 10.1002/zaac.200400256

Structural and elastic properties of antiperovskites XNBa3 (X=As, Sb) under pressure effect
journal, November 2009


Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3
journal, October 2009


Topological insulators with inversion symmetry
journal, July 2007


Synthesis, structure, and properties of anti-perovskite nitrides Ca3MN, M=P, As, Sb, Bi, Ge, Sn, and Pb
journal, February 1992


First principles lattice dynamical study of the cubic antiperovskite compounds and
journal, September 2010


The structural distortion of the anti-perovskite nitride Ca3AsN
journal, February 1992


A simple effective potential for exchange
journal, June 2006

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2213970

Alkaline-earth Metal Nitrides of the Main-Group Elements: Crystal Structures and Properties of Inverse Perovskites
journal, May 2013

  • Niewa, Rainer
  • Zeitschrift für anorganische und allgemeine Chemie, Vol. 639, Issue 10
  • DOI: 10.1002/zaac.201300063

Band gap calculations with Becke–Johnson exchange potential
journal, April 2007


Structural and Optoelectronic Properties of X3ZN (X = Ca, Sr, Ba; Z = As, Sb, Bi) Anti-Perovskite Compounds
journal, January 2016


Topological Oxide Insulator in Cubic Perovskite Structure
journal, April 2013

  • Jin, Hosub; Rhim, Sonny H.; Im, Jino
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep01651

Tunable multifunctional topological insulators in ternary Heusler compounds
journal, May 2010

  • Chadov, Stanislav; Qi, Xiaoliang; Kübler, Jürgen
  • Nature Materials, Vol. 9, Issue 7
  • DOI: 10.1038/nmat2770

New Mg-based antiperovskites PnNMg3 (Pn=As, Sb)
journal, February 2002


Topological Insulator Materials
journal, October 2013

  • Ando, Yoichi
  • Journal of the Physical Society of Japan, Vol. 82, Issue 10, Article No. 102001
  • DOI: 10.7566/JPSJ.82.102001

Ternary nitrides BiNCa 3 and PbNCa 3 : Unusual ionic bonding in the antiperovskite structure
journal, February 1992


Performance of the modified Becke-Johnson potential for semiconductors
journal, November 2012


Structural and elastic properties under pressure effect of the cubic antiperovskite compounds ANCa3 (A=P, As, Sb, and Bi)
journal, April 2009


FHI-gap: A code based on the all-electron augmented plane wave method
journal, February 2013

  • Jiang, Hong; Gómez-Abal, Ricardo I.; Li, Xin-Zheng
  • Computer Physics Communications, Vol. 184, Issue 2
  • DOI: 10.1016/j.cpc.2012.09.018

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory
journal, January 2015

  • Bilal, M.; Jalali-Asadabadi, S.; Ahmad, Rashid
  • Journal of Chemistry, Vol. 2015
  • DOI: 10.1155/2015/495131

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009


New Family of Three-Dimensional Topological Insulators with Antiperovskite Structure
journal, November 2010


Detailed DFT studies of the band profiles and optical properties of antiperovskites SbNCa3 and BiNCa3
journal, April 2014


Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
journal, January 1999


Three-Dimensional Dirac Electrons at the Fermi Energy in Cubic Inverse Perovskites: Ca 3 PbO and Its Family
journal, August 2011

  • Kariyado, Toshikaze; Ogata, Masao
  • Journal of the Physical Society of Japan, Vol. 80, Issue 8
  • DOI: 10.1143/JPSJ.80.083704

G W with linearized augmented plane waves extended by high-energy local orbitals
journal, March 2016