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 defectengineering a topology starting from systems with experimentally wellcontrolled growth. Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking timereversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and bandstructure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Crdoped SnTe is a Weyl semimetal. We have computed its classic Fermiarc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of $~250{\mathrm{\Omega}}^{1}\phantom{\rule{0ex}{0ex}}{\text{cm}}^{1}$. 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 roomtemperature applications. Our study in general paves the way for defectdesigning roomtemperature topological quantum phases.
 Authors:

 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:
 AC0500OR22725
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 100; Journal Issue: 24; Journal ID: ISSN 24699950
 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 defectengineering a topology starting from systems with experimentally wellcontrolled growth. Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking timereversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and bandstructure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Crdoped SnTe is a Weyl semimetal. We have computed its classic Fermiarc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~250 Ω1cm1. 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 roomtemperature applications. Our study in general paves the way for defectdesigning roomtemperature 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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