First-principles studies of spin-electric coupling in frustrated triangular single molecule magnet qubits

The efficient manipulation of the quantum states of single-molecule magnets (SMMs) by an electric field is highly desirable for using SMMs in molecular spintronics and quantum information processing. Frustrated triangular SMMs with antiferromagnetic exchange, such as Cu3, are characterized by a doubly degenerate S=1/2 ground-state with opposite chirality. It has been proposed theoretically [1] and later verified by ab-initio calculations [2] that the lack of inversion symmetry in these triangular SMMs allows an external electric field to couple these two chiral spin states, even in the absence of spin-orbit interaction. The existence of such spin-electric coupling (SEC) has been observed only very recently in an experiment with a single crystal Fe3 SMM [3]. In this talk, following this recent development, we consider the Fe3 molecule and compare its SEC strength with the one of other triangular SMMs (Cu3, V3 and V15), discussing their advantages and disadvantages.

[1] M. Trif et.al. Phys. Rev. Lett. 101, 217201 (2008).
[2] M. F. Islam et.al. Phys. Rev. B 82, 155446 (2010).
[3] A. K. Boudalis et. al. Chem. Eur. J. 24, 14896 (2018)