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Title: Quantum material topology via defect engineering

Abstract

Current approaches of discovering new topological quantum materials, such as (magnetic) Weyl materials, by screening material databases or by rational design suffer from experimental challenges in growing the material in the desired geometry, hampering their potential applications. We take an approach of defect-engineering a topology starting from systems with experimentally well-controlled growth. Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking time-reversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and band-structure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Cr-doped SnTe is a Weyl semimetal. We have computed its classic Fermi-arc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~ 250 Ω - 1 cm - 1 . We predict a large Curie temperature ( T c ) of 62 K even at 3.3 % doping, with both T c and AHC being tunable with Cr concentration, suggesting potential for room-temperature applications. Our study in general paves the way for defect-designing room-temperature topological quantum phases.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
OSTI Identifier:
1631260
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Defects; Dopants; Quantum transport; Topological insulators; Topological materials; Weyl semimetal; Density functional calculations

Citation Formats

Pham, Anh D., and Ganesh, Panchapakesan. Quantum material topology via defect engineering. United States: N. p., 2019. Web. https://doi.org/10.1103/PhysRevB.100.241110.
Pham, Anh D., & Ganesh, Panchapakesan. Quantum material topology via defect engineering. United States. https://doi.org/10.1103/PhysRevB.100.241110
Pham, Anh D., and Ganesh, Panchapakesan. Mon . "Quantum material topology via defect engineering". United States. https://doi.org/10.1103/PhysRevB.100.241110. https://www.osti.gov/servlets/purl/1631260.
@article{osti_1631260,
title = {Quantum material topology via defect engineering},
author = {Pham, Anh D. and Ganesh, Panchapakesan},
abstractNote = {Current approaches of discovering new topological quantum materials, such as (magnetic) Weyl materials, by screening material databases or by rational design suffer from experimental challenges in growing the material in the desired geometry, hampering their potential applications. We take an approach of defect-engineering a topology starting from systems with experimentally well-controlled growth. Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking time-reversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and band-structure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Cr-doped SnTe is a Weyl semimetal. We have computed its classic Fermi-arc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~250 Ω-1cm-1. We predict a large Curie temperature (Tc) of 62 K even at 3.3% doping, with both Tc and AHC being tunable with Cr concentration, suggesting potential for room-temperature applications. Our study in general paves the way for defect-designing room-temperature topological quantum phases.},
doi = {10.1103/PhysRevB.100.241110},
journal = {Physical Review B},
number = 24,
volume = 100,
place = {United States},
year = {2019},
month = {12}
}

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Works referenced in this record:

Criteria for Directly Detecting Topological Fermi Arcs in Weyl Semimetals
journal, February 2016


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

Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe
journal, January 2012

  • Xu, Su-Yang; Liu, Chang; Alidoust, N.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms2191

Topological insulators and superconductors
journal, October 2011


Observation of the Chiral-Anomaly-Induced Negative Magnetoresistance in 3D Weyl Semimetal TaAs
journal, August 2015


Topological surface Fermi arcs in the magnetic Weyl semimetal Co 3 Sn 2 S 2
journal, June 2018


Projector augmented-wave method
journal, December 1994


Ferromagnetic Ordering in Mn-Doped SnTe Crystals
journal, September 1977

  • Inoue, Masasi; Ishii, Kiyoaki; Yagi, Hisao
  • Journal of the Physical Society of Japan, Vol. 43, Issue 3
  • DOI: 10.1143/JPSJ.43.903

Discovery of a Weyl fermion state with Fermi arcs in niobium arsenide
journal, August 2015

  • Xu, Su-Yang; Alidoust, Nasser; Belopolski, Ilya
  • Nature Physics, Vol. 11, Issue 9
  • DOI: 10.1038/nphys3437

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys
journal, November 2016


Topological Crystalline Insulators and Topological Superconductors: From Concepts to Materials
journal, March 2015


Quasiparticle interference of the Fermi arcs and surface-bulk connectivity of a Weyl semimetal
journal, March 2016


Massive Dirac fermions in a ferromagnetic kagome metal
journal, March 2018


Chern Semimetal and the Quantized Anomalous Hall Effect in HgCr 2 Se 4
journal, October 2011


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Signatures of the Adler–Bell–Jackiw chiral anomaly in a Weyl fermion semimetal
journal, February 2016

  • Zhang, Cheng-Long; Xu, Su-Yang; Belopolski, Ilya
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10735

Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides
journal, March 2015


A topological Dirac insulator in a quantum spin Hall phase
journal, April 2008

  • Hsieh, D.; Qian, D.; Wray, L.
  • Nature, Vol. 452, Issue 7190, p. 970-974
  • DOI: 10.1038/nature06843

Topological crystalline insulator states in Pb1−xSnxSe
journal, September 2012

  • Dziawa, P.; Kowalski, B. J.; Dybko, K.
  • Nature Materials, Vol. 11, Issue 12
  • DOI: 10.1038/nmat3449

Anomalous Hall effect derived from multiple Weyl nodes in high-mobility EuTiO 3 films
journal, July 2018

  • Takahashi, Kei S.; Ishizuka, Hiroaki; Murata, Tomoki
  • Science Advances, Vol. 4, Issue 7
  • DOI: 10.1126/sciadv.aar7880

Experimental Discovery of Weyl Semimetal TaAs
journal, July 2015


Evolution of the Fermi surface of Weyl semimetals in the transition metal pnictide family
journal, November 2015

  • Liu, Z. K.; Yang, L. X.; Sun, Y.
  • Nature Materials, Vol. 15, Issue 1
  • DOI: 10.1038/nmat4457

Various Types of Magnetism in SnTe Crystals Doped with 3d Transition Metals
journal, April 1981

  • Inoue, Masasi; Oshima, Hisato; Morisaki, Motoji
  • Journal of the Physical Society of Japan, Vol. 50, Issue 4
  • DOI: 10.1143/JPSJ.50.1222

Electron-Beam Manipulation of Silicon Dopants in Graphene
journal, June 2018


Topological crystalline insulators in the SnTe material class
journal, January 2012

  • Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei
  • Nature Communications, Vol. 3, Article No. 982
  • DOI: 10.1038/ncomms1969

Helicity-protected ultrahigh mobility Weyl fermions in NbP
journal, March 2016


Density functional study of Ge 1 x Mn x Te
journal, June 2007


Catalogue of topological electronic materials
journal, February 2019


Revealing Surface States in In-Doped SnTe Nanoplates with Low Bulk Mobility
journal, May 2015


Magnetic properties of Sn1-xCrxTe crystals
journal, April 1983


Magnetic torque anomaly in the quantum limit of Weyl semimetals
journal, August 2016

  • Moll, Philip J. W.; Potter, Andrew C.; Nair, Nityan L.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12492

Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
journal, March 2013


Observation of Weyl nodes and Fermi arcs in tantalum phosphide
journal, March 2016

  • Xu, N.; Weng, H. M.; Lv, B. Q.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11006

Direct observation of nonequivalent Fermi-arc states of opposite surfaces in the noncentrosymmetric Weyl semimetal NbP
journal, April 2016


Thickness Dependence of the Quantum Anomalous Hall Effect in Magnetic Topological Insulator Films
journal, May 2016


A complete catalogue of high-quality topological materials
journal, February 2019


Colloquium: Topological insulators
journal, November 2010


Observation of a large-gap topological-insulator class with a single Dirac cone on the surface
journal, May 2009

  • Xia, Y.; Qian, D.; Hsieh, D.
  • Nature Physics, Vol. 5, Issue 6, p. 398-402
  • DOI: 10.1038/nphys1274

Weyl Semimetal in a Topological Insulator Multilayer
journal, September 2011


Experimental realization of a topological crystalline insulator in SnTe
journal, September 2012

  • Tanaka, Y.; Ren, Zhi; Sato, T.
  • Nature Physics, Vol. 8, Issue 11
  • DOI: 10.1038/nphys2442

Comprehensive search for topological materials using symmetry indicators
journal, February 2019


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
  • DOI: 10.1038/nphys1270

Large anomalous Hall current induced by topological nodal lines in a ferromagnetic van der Waals semimetal
journal, July 2018


Topological crystalline insulator nanomembrane with strain-tunable band gap
journal, October 2014


Discovery of a Weyl fermion semimetal and topological Fermi arcs
journal, July 2015


Odd-Parity Pairing and Topological Superconductivity in a Strongly Spin-Orbit Coupled Semiconductor
journal, November 2012


Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal candidate NbP
journal, June 2015

  • Shekhar, Chandra; Nayak, Ajaya K.; Sun, Yan
  • Nature Physics, Vol. 11, Issue 8
  • DOI: 10.1038/nphys3372

Effective Band Structure of Random Alloys
journal, June 2010


Large anomalous Hall effect in the chiral-lattice antiferromagnet CoNb3S6
journal, August 2018


Large-Chern-Number Quantum Anomalous Hall Effect in Thin-Film Topological Crystalline Insulators
journal, January 2014


Anomalous Hall effect in Weyl semimetal half-Heusler compounds RPtBi (R = Gd and Nd)
journal, August 2018

  • Shekhar, Chandra; Kumar, Nitesh; Grinenko, V.
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 37
  • DOI: 10.1073/pnas.1810842115

Visualizing weakly bound surface Fermi arcs and their correspondence to bulk Weyl fermions
journal, August 2016


WannierTools: An open-source software package for novel topological materials
journal, March 2018


Engineering relativistic effects in ferroelectric SnTe
journal, October 2014


Two types of surface states in topological crystalline insulators
journal, December 2013


Topological Materials: Quantum Anomalous Hall System
journal, March 2018


Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985

  • Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 4
  • DOI: 10.1088/0305-4608/15/4/009

A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class
journal, June 2015

  • Huang, Shin-Ming; Xu, Su-Yang; Belopolski, Ilya
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8373