Topological and thermoelectric properties of double antiperovskite pnictides
Abstract
Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the pnictide based double aPV (2aPV) class introduced here magnetism is very rare, and we address them as new topological materials, possibly with thermoelectric interest. We have found that the 2aPV supercell provides a systematically larger band gap that can serve to inhibit bulk conductivity, and also large spin–orbit coupling for band inversion. We present examples from a broad study of double antiperovskites focusing on the X6AA'B2 configuration, where X is the alkaline earth element and A and B are the group 5A pnictogens. We find that an 'extended s' state at the valence band minimum, described alternatively as a cation valence state or a modulated interstitial planewave state, plays a crucial role in both topological and thermoelectric properties. Several of these compounds may house topological phases, while transport calculations indicate they may also find themselves useful in thermoelectric applications.
- Publication Date:
- Research Org.:
- Univ. of California, Davis, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1800184
- Grant/Contract Number:
- FG02-04ER46111
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 32; Journal Issue: 34; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Goh, Wen Fong, and Pickett, Warren E. Topological and thermoelectric properties of double antiperovskite pnictides. United States: N. p., 2020.
Web. doi:10.1088/1361-648x/ab86f1.
Goh, Wen Fong, & Pickett, Warren E. Topological and thermoelectric properties of double antiperovskite pnictides. United States. https://doi.org/10.1088/1361-648x/ab86f1
Goh, Wen Fong, and Pickett, Warren E. Wed .
"Topological and thermoelectric properties of double antiperovskite pnictides". United States. https://doi.org/10.1088/1361-648x/ab86f1. https://www.osti.gov/servlets/purl/1800184.
@article{osti_1800184,
title = {Topological and thermoelectric properties of double antiperovskite pnictides},
author = {Goh, Wen Fong and Pickett, Warren E.},
abstractNote = {Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the pnictide based double aPV (2aPV) class introduced here magnetism is very rare, and we address them as new topological materials, possibly with thermoelectric interest. We have found that the 2aPV supercell provides a systematically larger band gap that can serve to inhibit bulk conductivity, and also large spin–orbit coupling for band inversion. We present examples from a broad study of double antiperovskites focusing on the X6AA'B2 configuration, where X is the alkaline earth element and A and B are the group 5A pnictogens. We find that an 'extended s' state at the valence band minimum, described alternatively as a cation valence state or a modulated interstitial planewave state, plays a crucial role in both topological and thermoelectric properties. Several of these compounds may house topological phases, while transport calculations indicate they may also find themselves useful in thermoelectric applications.},
doi = {10.1088/1361-648x/ab86f1},
journal = {Journal of Physics. Condensed Matter},
number = 34,
volume = 32,
place = {United States},
year = {Wed May 27 00:00:00 EDT 2020},
month = {Wed May 27 00:00:00 EDT 2020}
}
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Works referenced in this record:
High-temperature thermoelectric properties of the double-perovskite ruthenium oxide (Sr 1− x La x ) 2 ErRuO 6
journal, October 2012
- Takahashi, Ryohei; Okazaki, Ryuji; Yasui, Yukio
- Journal of Applied Physics, Vol. 112, Issue 7
Magnetic and thermoelectric properties of ordered double perovskite Ba 2 FeMoO 6
journal, August 2017
- Sahnoun, O.; Bouhani-Benziane, H.; Sahnoun, M.
- Journal of Alloys and Compounds, Vol. 714
Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators
journal, January 2015
- Bilal, M.; Shafiq, M.
- Physics Letters A, Vol. 379, Issue 3
Environmentally friendly Ba x Sr 2−x TiFeO 6 double perovskite with enhanced thermopower for high temperature thermoelectric power generation
journal, January 2016
- Roy, Pinku; Waghmare, Vikram; Maiti, Tanmoy
- RSC Advances, Vol. 6, Issue 60
A simple effective potential for exchange
journal, June 2006
- Becke, Axel D.; Johnson, Erin R.
- The Journal of Chemical Physics, Vol. 124, Issue 22
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
Electronic and thermoelectric properties of nonmagnetic inverse Heusler semiconductors Sc2FeSi and Sc2FeGe
journal, November 2017
- Li, Jie; Yang, Guang; Yang, Yanmin
- Journal of Magnetism and Magnetic Materials, Vol. 442
Topological Oxide Insulator in Cubic Perovskite Structure
journal, April 2013
- Jin, Hosub; Rhim, Sonny H.; Im, Jino
- Scientific Reports, Vol. 3, Issue 1
Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009
- Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
- Nature Physics, Vol. 5, Issue 6, p. 438-442
Topological insulator in tellurium-based perovskites
journal, May 2015
- Yang, Ming; Wang, Rui-Ning
- International Journal of Modern Physics B, Vol. 29, Issue 12
New Class of 3D Topological Insulator in Double Perovskite
journal, December 2016
- Pi, Shu-Ting; Wang, Hui; Kim, Jeongwoo
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 2
High-temperature thermoelectric properties of Sr2RuYO6 and Sr2RuErO6 double perovskites influenced by structure and microstructure
journal, January 2009
- Aguirre, Myriam H.; Logvinovich, Dmitry; Bocher, Laura
- Acta Materialia, Vol. 57, Issue 1
Harnessing Topological Band Effects in Bismuth Telluride Selenide for Large Enhancements in Thermoelectric Properties through Isovalent Doping
journal, May 2016
- Devender, ; Gehring, Pascal; Gaul, Andrew
- Advanced Materials, Vol. 28, Issue 30
Efficient thermoelectric materials using nonmagnetic double perovskites with / band filling
journal, July 2016
- Villar Arribi, Pablo; García-Fernández, Pablo; Junquera, Javier
- Physical Review B, Vol. 94, Issue 3
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
Topological insulators double perovskites: A 2 TePoO 6 (A = Ca, Sr, Ba)
journal, December 2017
- Lee, Po-Han; Zhou, Jian; Pi, Shu-Ting
- Journal of Applied Physics, Vol. 122, Issue 22
Thermoelectric properties of for device applications: A first principle TB-mBJ potential study
journal, December 2017
- Bhamu, K. C.; Praveen, C. S.
- Journal of Solid State Chemistry, Vol. 256
Theoretical Methods for Calculating the Lattice Thermal Conductivity of Minerals
journal, January 2010
- Stackhouse, S.; Stixrude, L.
- Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1