Pressure effect on band inversion in AECd2As2 (AE=Ca, Sr, Ba)
Abstract
Recent studies have predicted that magnetic EuCd2As2 can host several different topological states depending on its magnetic order, including a single pair of Weyl points. Here we report on the bulk properties and band inversion induced by pressure in the nonmagnetic analogs AECd2As2 (AE = Ca, Sr, Ba) as studied with density functional theory calculations. Under ambient pressure we find that these compounds are narrow band gap semiconductors, in agreement with experiment. In this work, the size of the band gap is dictated by both the increasing ionicity across the AE series which tends to increase the band gap, as well as the larger nearest neighbor Cd-As distance from increasing atomic size which can decrease the band gap because the conduction band edge is an antibonding state derived mostly from Cd 5s orbitals. The combination of these two competing effects results in a nonmonotonic change of the band gap size across the AE series with SrCd2As2 having the smallest band gap among the three compounds. The application of negative pressure reduces this band gap and causes the band inversion between the Cd 5s and As 4p orbitals along the Γ-A direction to induce a pair of Dirac points. The topological nature of the Dirac points is then confirmed by finding the closed Fermi arcs on the ($$10\bar{1}0$$) surface.
- Authors:
-
[1];
[2]
- Ames Lab., Ames, IA (United States); Univ. of Florida, Gainesville, FL (United States)
- Ames Lab., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for the Advancement of Topological Semimetals (CATS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1773048
- Report Number(s):
- IS-J-10,449
Journal ID: ISSN 2469-9950; TRN: US2207019
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 103; Journal Issue: 11; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
DeStefano, Jonathan M., and Wang, Lin-Lin. Pressure effect on band inversion in AECd2As2 (AE=Ca, Sr, Ba). United States: N. p., 2021.
Web. doi:10.1103/physrevb.103.115207.
DeStefano, Jonathan M., & Wang, Lin-Lin. Pressure effect on band inversion in AECd2As2 (AE=Ca, Sr, Ba). United States. https://doi.org/10.1103/physrevb.103.115207
DeStefano, Jonathan M., and Wang, Lin-Lin. Thu .
"Pressure effect on band inversion in AECd2As2 (AE=Ca, Sr, Ba)". United States. https://doi.org/10.1103/physrevb.103.115207. https://www.osti.gov/servlets/purl/1773048.
@article{osti_1773048,
title = {Pressure effect on band inversion in AECd2As2 (AE=Ca, Sr, Ba)},
author = {DeStefano, Jonathan M. and Wang, Lin-Lin},
abstractNote = {Recent studies have predicted that magnetic EuCd2As2 can host several different topological states depending on its magnetic order, including a single pair of Weyl points. Here we report on the bulk properties and band inversion induced by pressure in the nonmagnetic analogs AECd2As2 (AE = Ca, Sr, Ba) as studied with density functional theory calculations. Under ambient pressure we find that these compounds are narrow band gap semiconductors, in agreement with experiment. In this work, the size of the band gap is dictated by both the increasing ionicity across the AE series which tends to increase the band gap, as well as the larger nearest neighbor Cd-As distance from increasing atomic size which can decrease the band gap because the conduction band edge is an antibonding state derived mostly from Cd 5s orbitals. The combination of these two competing effects results in a nonmonotonic change of the band gap size across the AE series with SrCd2As2 having the smallest band gap among the three compounds. The application of negative pressure reduces this band gap and causes the band inversion between the Cd 5s and As 4p orbitals along the Γ-A direction to induce a pair of Dirac points. The topological nature of the Dirac points is then confirmed by finding the closed Fermi arcs on the ($10\bar{1}0$) surface.},
doi = {10.1103/physrevb.103.115207},
journal = {Physical Review. B},
number = 11,
volume = 103,
place = {United States},
year = {Thu Mar 25 00:00:00 EDT 2021},
month = {Thu Mar 25 00:00:00 EDT 2021}
}
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