An First Principles exploration of ferrimagnetic properties from doped and undoped V(TCNE)2 and similar metal organic frameworks

ORAL

Abstract

Vanadium tetracyanoethylene, V(TCNE), is a room temperature ferrimagnetic semiconductor with a Tc ~ 600 K, which has very low loss ferromagnetic resonance and spin-wave propagation. [1,2,3] Recently, VTCNE has also been found to exhibit permanent porosity, with the possibility to accept dopant molecules, unveiling more ways VTCNE could be used in new magnetic devices. [4] Here, we explore the electronic structure, optical properties, magnetic dynamics, magnetic anisotropy, and magnetoelastic properties using a plane-wave DFT code VASP and XC functional Heyd-Scuseria-Ernzerhof(HSE06). [5,6,7,8] We also explore the vast possibilities of doped VTCNE and similar materials like vanadium tetracyanobenzene (VTCNB). We also present our analysis of VTCNE's structural properties using molecular dynamics calculations, which reveals mechanisms behind VTCNE's aging and explains some discrepancies we observed between experiments and our DFT model.

* We acknowledge funding from NSF Grant No. DMR-1808742, and for doped materials the Center for Molecular Quantum Transduction, an EFRC funded by the US DOE under Award DE-SC0021314.

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Publication: [1] H. Yu, M. Harberts, R. Adur, Y. Lu, P. C. Hammel, E. Johnston-Halperin, and A. J. Epstein, Appl. Phys. Lett.105, 012407 (2014).
[2] N. Zhu, X. Zhang, I. H. Froning, M. E. Flatté, E. Johnston-Halperin, and H. X. Tang, Appl. Phys. Lett.109,082402 (2016).
[3] J. M. Manriquez, G. T. Yee, R. S. McLean, A. J. Epstein, and J. S. Miller, Science 252, 1415 (1991).
[4] J. G. Park, D. E. Jaramillo, Y. Shi, H. Z. H. Jiang, H. Yusuf, H. Furukawa, E. D. Bloch, D. S. Cormode, J. S. Miller, T. D. Harris, E. Johnston-Halperin, M. E. Flatté, and J. R. Long, ACS Cent. Sci. 9 (4), 777-786 (2023).
[5] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14 251(1994).
[6] G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).
[7] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
[8] J. Heyd, G. E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 18 8207(2003).

Presenters

  • Yueguang Shi

    University of Iowa

Authors

  • Yueguang Shi

    University of Iowa

  • Michael E Flatté

    University of Iowa, Department of Physics and Astronomy, University of Iowa