Quantum material topology via defect engineering

Pham, Anh D.; Ganesh, Panchapakesan

doi:10.1103/PhysRevB.100.241110

Title: Quantum material topology via defect engineering

Journal Article · 16 December 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.100.241110 · OSTI ID:1631260

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1631260

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 100; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Quantum material topology via defect engineering

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