First Principles Study of Magnetic Properties of Cr<sub>1+δ</sub>Te<sub>2</sub>

ORAL

Abstract

Recent experimental efforts have demonstrated growth of Cr1+δTe2 films in the NiAs-type crystal structure over a wide range of δ values. This has motivated our investigation of magnetic exchange and magnetic anisotropy interactions as well as the Curie temperature of Cr1+δTe2 at various doping levels using first principles density functional theory calculations. Our results show good agreement with experimental results, with Tc increasing with δ and systems showing perpendicular magnetic anisotropy for δ < 0.43. In addition, we have been able to gain insight into the origins of the magnetic properties from an electronic structure perspective. We show that there are significant ferro and anti-ferromagnetic interactions within the Cr1+δTe2 compounds and that magnetic anisotropy is largely dominated by the electronic structure of Te atoms.

*This work was supported by the SpOT-LITE program (Grant No. A18A6b0057), funded by Singapore’s RIE2020 initiatives.

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Presenters

  • Khoong Hong Khoo

    • Institute of High Performance Computing
    • Institute of High Performance Computing, A*STAR
    • Institute of High Performance Computing, Agency for Science, Technology and Research
    • Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore, Singapore

Authors

  • Zi Chao Huang

    • Department of Physics, National University of Singapore

  • Jian Feng Kong

    • Institute of High Performance Computing, A*STAR
    • Institute of High Performance Computing, Agency for Science, Technology and Research

  • Yuita Fujisawa

    • Quantum Materials Science Unit, Okinawa Institute of Science and Technology
    • Quantum Materials Science Unit, Okinawa Institute of Science and Technology (OIST)

  • Yoshinori Okada

    • Okinawa Inst of Sci & Tech
    • Quantum Materials Science Unit, Okinawa Institute of Science and Technology
    • Quantum Materials Science Unit, Okinawa Institute of Science and Technology (OIST)
    • Okinawa Institute of Science & Technology

  • Anjan Soumyanarayanan

    • Institute of Materials Research and Engineering, A*STAR
    • Department of Physics, National University of Singapore
    • Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR)

  • Khoong Hong Khoo

    • Institute of High Performance Computing
    • Institute of High Performance Computing, A*STAR
    • Institute of High Performance Computing, Agency for Science, Technology and Research
    • Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore, Singapore