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First principle study on electronic, magnetic, and phase transition properties of 2D magnetic material CrTe<sub>2</sub>

ORAL

Abstract

CrTe2 is a novel magnetic layered transition metal dichalcogenide that has been recently synthesized in a metastable 1T bulk phase with a high-curie temperature of 310 K. While its 1T phase has been investigated both experimentally and theoretically, detailed theoretical studies on the other possible phases and phase transition are imperative. In this work, we studied the structural, electronic, and magnetic properties of 1T, 1H, and 2H phases of CrTe2 using density functional theory (DFT). The 1T phase of CrTe2 was found to be the ground state in both bulk and monolayer structures at low temperatures. The energy barriers of the phase transition between the 1T, 1H, and 2H phases were calculated by the Nudge Elastic Band (NEB) method. By applying the linear response method, we obtained the self-consistent U parameters in 1T, 1H, and 2H phases of CrTe2. The 2H and 1H phases were predicted to be metallic and ferromagnetic with DFT+U correction, which is in contradiction to previous theoretical studies.

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Presenters

  • Yuhang Liu

    Department of Electrical and Computer Engineering, University of California, Riverside

Authors

  • Yuhang Liu

    Department of Electrical and Computer Engineering, University of California, Riverside

  • George J. de Coster

    U.S. Army CCDC Army Research Laboratory, Sensors & Electron Devices Directorate, U.S. Army Research Laboratory

  • Roger Lake

    University of California, Riverside, Department of Electrical and Computer Engineering, University of California, Riverside, CA, USA., Department of Electrical and Computer Engineering, University of California, Riverside

  • Mahesh R Neupane

    CCDC US Army Research Laboratory - Adelphi, MD, Sensors and Electron Devices Directorate, U.S. Army Research Laboratory, CCDC US Army Research Laboratory, Adelphi, MD, Sensors & Electron Devices Directorate, U.S. Army Research Laboratory