Electric control of spin states in frustrated triangular molecular magnets

TL;DR

This paper investigates how electric fields can control spin states in frustrated triangular molecular magnets, highlighting their potential for quantum computing by calculating spin-electric coupling strengths using first-principles methods.

Contribution

It introduces a first-principles calculation method for spin-electric coupling in triangular magnetic molecules and applies it to specific molecules like V3 and V15.

Findings

Calculated spin-electric coupling in V3 molecule.

Generalized method for C3 symmetric molecules.

Applied method to V15 molecular magnets.

Abstract

Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground state. The spin-electric coupling in these molecular magnets leads to an efficient and fast method of manipulating spin states, making them an exciting candidate for quantum information processing. The efficiency of the spin-electric coupling depends on the electric dipole coupling between the chiral ground states of these molecules. In this paper, we report on first-principles calculations of spin-electric coupling in $\{V_3\}$ triangular magnetic molecule. We have explicitly calculated the spin-induced charge redistribution within the magnetic centers that is responsible for the spin-electric coupling. Furthermore, we have generalized the method of calculating the strength of the spin-electric coupling to calculate any triangular spin 1/2 molecule with $C_3$ symmetry and have applied it to calculate the coupling strength in $\{V_{15}\}$ molecular magnets.