First Principles Calculations of the Electronic Structure of V(TCNE)<sub>2</sub>
ORAL
Abstract
Vanadium tetracyanoethylene, V(TCNE)2, 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] We explore the electronic structure, optical properties, magnetic dynamics, magnetic anisotropy, and magnetoelastic properties using a plane-wave code VASP and XC functional Heyd-Scuseria-Ernzerhof (HSE06).[4,5,6,7] We also present features of Nb(TCNE)2 and Cr(TCNE)2, which are analogs with different transition metal ions, as well as features of doped V(TCNE)2.
[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] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14 251 (1994).
[5] G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).
[6] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
[7] J. Heyd, G. E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 18 8207 (2003).
[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] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14 251 (1994).
[5] G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).
[6] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
[7] J. Heyd, G. E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 18 8207 (2003).
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Presenters
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Yueguang Shi
University of Iowa
Authors
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Yueguang Shi
University of Iowa
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Michael E Flatté
University of Iowa, Department of Physics and Astronomy, University of Iowa