Examination of the magnetic exchange interactions in transition-metal thiophosphates

ORAL

Abstract

2D magnetic semiconductors have become of late interest due to their magneto-optical effects in lowered dimensionality. More specifically, CrPS4 has gained renewed attention due to its well-known features as an A-type AFM configuration prompting analysis and stability studies in its layered forms for use in scalable technology such as spintronic and optoelectronic devices. This study uses density functional theory (DFT) to report transition-metal thiophosphates (TMPS4, TM = Cr, Mn, Fe) by taking the well-studied 2D van der Waals magnet CrPS4 as a benchmark using experimentally determined values to confirm the parameters necessary to study TMPS4 bulk compounds. Using model Hamiltonian calculations through exact diagonalization, we compare the DFT calculations and report on the magnetic and electronic ground state orders, Heisenberg exchange interactions, and phase diagrams between each TMPS4 bulk compound.

*ARA, CL, and RMT acknowledge that the work at Los Alamos National Laboratory was carried out under the auspices of the US Department of Energy (DOE) National Nuclear Security Administration under Contract No. 89233218CNA000001. It was supported by the LANL LDRD Program, and in part by the Center for Integrated Nanotechnologies, a DOE BES user facility, in partnership with the LANL Institutional Computing Program for computational resources. JTH acknowledges support from the Institute for Materials Science at Los Alamos National Laboratory.

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Presenters

  • Alexandria R Alcantara

    • University of North Florida

Authors

  • Alexandria R Alcantara

    • University of North Florida

  • Christopher A Lane

    • Los Alamos National Laboratory

  • Roxanne M Tutchton

    • Los Alamos National Laboratory

  • Jason T Haraldsen

    • University of North Florida