New Class of 3D Topological Insulator in Double Perovskite
Abstract
In this work, we predict a new class of 3D topological insulators (TIs) in which the spin–orbit coupling (SOC) can more effectively generate band gap. Band gap of conventional TI is mainly limited by two factors, the strength of SOC and, from electronic structure perspective, the band gap when SOC is absent. While the former is an atomic property, the latter can be minimized in a generic rock-salt lattice model in which a stable crossing of bands at the Fermi level along with band character inversion occurs in the absence of SOC. Thus large-gap TIs or TIs composed of lighter elements can be expected. In fact, we find by performing first-principles calculations that the model applies to a class of double perovskites A2BiXO6 (A = Ca, Sr, Ba; X = Br, I) and the band gap is predicted up to 0.55 eV. Besides, surface Dirac cones are robust against the presence of dangling bond at boundary.
- Authors:
-
[1];
[3]
- Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy
- Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomys
- National Taiwan Univ., Taipei (Taiwan)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Spins and Heat in Nanoscale Electronic Systems (SHINES); Univ. of California, Irvine, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Taiwan Ministry of Science and Technology
- OSTI Identifier:
- 1388968
- Grant/Contract Number:
- SC0012670; 103- 2112-M-003-012-MY3; 103-2112-M-003-005; FG02-05ER46237
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 2; Related Information: SHINES partners with University of California, Riverside (lead); Arizona State University; Colorado State University; Johns Hopkins University; University of California Irvine; University of California Los Angeles; University of Texas at Austin; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; phonons; thermal conductivity; thermoelectric; spin dynamics; spintronics
Citation Formats
Pi, Shu-Ting, Wang, Hui, Kim, Jeongwoo, Wu, Ruqian, Wang, Yin-Kuo, and Lu, Chi-Ken. New Class of 3D Topological Insulator in Double Perovskite. United States: N. p., 2016.
Web. doi:10.1021/acs.jpclett.6b02860.
Pi, Shu-Ting, Wang, Hui, Kim, Jeongwoo, Wu, Ruqian, Wang, Yin-Kuo, & Lu, Chi-Ken. New Class of 3D Topological Insulator in Double Perovskite. United States. https://doi.org/10.1021/acs.jpclett.6b02860
Pi, Shu-Ting, Wang, Hui, Kim, Jeongwoo, Wu, Ruqian, Wang, Yin-Kuo, and Lu, Chi-Ken. Tue .
"New Class of 3D Topological Insulator in Double Perovskite". United States. https://doi.org/10.1021/acs.jpclett.6b02860. https://www.osti.gov/servlets/purl/1388968.
@article{osti_1388968,
title = {New Class of 3D Topological Insulator in Double Perovskite},
author = {Pi, Shu-Ting and Wang, Hui and Kim, Jeongwoo and Wu, Ruqian and Wang, Yin-Kuo and Lu, Chi-Ken},
abstractNote = {In this work, we predict a new class of 3D topological insulators (TIs) in which the spin–orbit coupling (SOC) can more effectively generate band gap. Band gap of conventional TI is mainly limited by two factors, the strength of SOC and, from electronic structure perspective, the band gap when SOC is absent. While the former is an atomic property, the latter can be minimized in a generic rock-salt lattice model in which a stable crossing of bands at the Fermi level along with band character inversion occurs in the absence of SOC. Thus large-gap TIs or TIs composed of lighter elements can be expected. In fact, we find by performing first-principles calculations that the model applies to a class of double perovskites A2BiXO6 (A = Ca, Sr, Ba; X = Br, I) and the band gap is predicted up to 0.55 eV. Besides, surface Dirac cones are robust against the presence of dangling bond at boundary.},
doi = {10.1021/acs.jpclett.6b02860},
journal = {Journal of Physical Chemistry Letters},
number = 2,
volume = 8,
place = {United States},
year = {Tue Dec 27 00:00:00 EST 2016},
month = {Tue Dec 27 00:00:00 EST 2016}
}
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