DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Fermi surface of the flat-band intermetallics A P d 3 ( A = Pb , Sn )

Abstract

The intermetallic phases APd3 (A = Pb, Sn) were recently predicted to host an unconventional combination of unique electronic structure features, namely, flat bands near the Fermi energy coexisting with topologically protected surface states at the Gamma point. These features each could independently produce alternative electronic states, including electronically or magnetically ordered states coexisting with unconventional edge dominated transport and a significantly large thermopower coexisting with topological characteristics. To explore these expectations, we report the synthesis, structural/chemical characterization, electrical and thermal transport properties, magnetic torque (up to 45 T), and Fermi surface mapping for single crystals produced using the Czochralski technique. X-ray diffraction and scanning transmission electron microscope measurements establish the absence of defects, while small measured values of the thermopower indicate that the Fermi level is located away from the flat-band region. The electronic properties are further clarified by the topography of the Fermi surfaces, measured through the de Haas–van Alphen effect. We find that the Fermi levels are placed at higher energy values than the original ones resulting from the density functional theory calculations, 54 meV higher for PbPd3 and 68 meV higher for SnPd3. Furthermore, the molten flux method was used to synthesize PbPd3, yielding nearly identicalmore » Fermi surfaces between the specimens grown using different synthesis techniques, indicating the robustness of the Fermi level position. According to the density functional theory calculations, the flat band is mainly formed by the 4d bands of Pd. Thus, we propose monovalent doping on the Pb/Sn site as a viable approach to accessing the flat band while maintaining the unique band structure features of these compounds.« less

Authors:
 [1];  [1];  [1];  [1];  [1];  [2];  [1];  [1];  [1];  [1];  [1]
  1. Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab)
  2. Univ. of South Florida, Tampa, FL (United States). Dept. of Physics
Publication Date:
Research Org.:
Florida State Univ., Tallahassee, FL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1594438
Alternate Identifier(s):
OSTI ID: 1504801
Grant/Contract Number:  
SC0002613
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wei, Kaya, Chen, Kuan-Wen, Neu, Jennifer N., Lai, You, Chappell, Greta L., Nolas, George S., Graf, David E., Xin, Yan, Balicas, Luis, Baumbach, Ryan E., and Siegrist, Theo. Fermi surface of the flat-band intermetallics APd3 (A=Pb,Sn). United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.041201.
Wei, Kaya, Chen, Kuan-Wen, Neu, Jennifer N., Lai, You, Chappell, Greta L., Nolas, George S., Graf, David E., Xin, Yan, Balicas, Luis, Baumbach, Ryan E., & Siegrist, Theo. Fermi surface of the flat-band intermetallics APd3 (A=Pb,Sn). United States. https://doi.org/10.1103/PhysRevMaterials.3.041201
Wei, Kaya, Chen, Kuan-Wen, Neu, Jennifer N., Lai, You, Chappell, Greta L., Nolas, George S., Graf, David E., Xin, Yan, Balicas, Luis, Baumbach, Ryan E., and Siegrist, Theo. Wed . "Fermi surface of the flat-band intermetallics APd3 (A=Pb,Sn)". United States. https://doi.org/10.1103/PhysRevMaterials.3.041201. https://www.osti.gov/servlets/purl/1594438.
@article{osti_1594438,
title = {Fermi surface of the flat-band intermetallics APd3 (A=Pb,Sn)},
author = {Wei, Kaya and Chen, Kuan-Wen and Neu, Jennifer N. and Lai, You and Chappell, Greta L. and Nolas, George S. and Graf, David E. and Xin, Yan and Balicas, Luis and Baumbach, Ryan E. and Siegrist, Theo},
abstractNote = {The intermetallic phases APd3 (A = Pb, Sn) were recently predicted to host an unconventional combination of unique electronic structure features, namely, flat bands near the Fermi energy coexisting with topologically protected surface states at the Gamma point. These features each could independently produce alternative electronic states, including electronically or magnetically ordered states coexisting with unconventional edge dominated transport and a significantly large thermopower coexisting with topological characteristics. To explore these expectations, we report the synthesis, structural/chemical characterization, electrical and thermal transport properties, magnetic torque (up to 45 T), and Fermi surface mapping for single crystals produced using the Czochralski technique. X-ray diffraction and scanning transmission electron microscope measurements establish the absence of defects, while small measured values of the thermopower indicate that the Fermi level is located away from the flat-band region. The electronic properties are further clarified by the topography of the Fermi surfaces, measured through the de Haas–van Alphen effect. We find that the Fermi levels are placed at higher energy values than the original ones resulting from the density functional theory calculations, 54 meV higher for PbPd3 and 68 meV higher for SnPd3. Furthermore, the molten flux method was used to synthesize PbPd3, yielding nearly identical Fermi surfaces between the specimens grown using different synthesis techniques, indicating the robustness of the Fermi level position. According to the density functional theory calculations, the flat band is mainly formed by the 4d bands of Pd. Thus, we propose monovalent doping on the Pb/Sn site as a viable approach to accessing the flat band while maintaining the unique band structure features of these compounds.},
doi = {10.1103/PhysRevMaterials.3.041201},
journal = {Physical Review Materials},
number = 4,
volume = 3,
place = {United States},
year = {Wed Apr 03 00:00:00 EDT 2019},
month = {Wed Apr 03 00:00:00 EDT 2019}
}

Journal Article:

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Band Bending in Semiconductors: Chemical and Physical Consequences at Surfaces and Interfaces
journal, June 2012

  • Zhang, Zhen; Yates, John T.
  • Chemical Reviews, Vol. 112, Issue 10
  • DOI: 10.1021/cr3000626

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

Flat-band superconductivity in strained Dirac materials
journal, June 2016


Weyl and Dirac semimetals in three-dimensional solids
journal, January 2018


Anisotropic angular magnetoresistance and Fermi surface topology of the candidate novel topological metal Pd 3 Pb
journal, August 2018


Thermoelectrics
book, January 2001


Apparatus for the measurement of electrical resistivity, Seebeck coefficient, and thermal conductivity of thermoelectric materials between 300 K and 12 K
journal, January 2016

  • Martin, Joshua; Nolas, George S.
  • Review of Scientific Instruments, Vol. 87, Issue 1
  • DOI: 10.1063/1.4939555

Topological Materials: Weyl Semimetals
journal, March 2017


Engineering half-Heusler thermoelectric materials using Zintl chemistry
journal, May 2016

  • Zeier, Wolfgang G.; Schmitt, Jennifer; Hautier, Geoffroy
  • Nature Reviews Materials, Vol. 1, Issue 6
  • DOI: 10.1038/natrevmats.2016.32

Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi
journal, January 2014


Coexistence of triple nodal points, nodal links, and unusual flat bands in intermetallic A Pd 3 ( A = Pb , Sn)
journal, July 2018


Numerical extraction of de Haas–van Alphen frequencies from calculated band energies
journal, February 2012


Ideal band shape in the potential thermoelectric material CuAlO 2 : Comparison to Na x CoO 2
journal, August 2013


Detailed electronic structure studies on superconducting MgB 2 and related compounds
journal, November 2001


Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002