Electric control of spin states in frustrated triangular single molecule magnets*

Frustrated triangular single molecule magnets are an exciting class of molecular magnets with potential application in spintronics. The ground states of these molecules are characterized by spin chirality, in addition to the usual spin quantum number, which can be used as qubits for quantum information processing. Owing to the lack of inversion symmetry, the chiral ground states of triangular molecules couple to an external electric field to the first order even without spin-orbit coupling, which makes them exciting for practical realization of molecule-based quantum computing.

 

In this talk I will discuss the mechanism of spin-electric coupling in triangular single molecule magnets. We have developed a first-principles density functional theory (DFT) based method to calculate the strength of spin-electric coupling in triangular SMMs. By utilizing the method, we have calculated the spin-electric coupling strength of several spin-1/2 triangular SMMs, such as {Cu3}, {V3} {V15} molecular complexes. I will then discuss our more recent development of generalization of spin-electric coupling in spin 5/2 molecules. To study the ground state of spin 5/2 molecules requires non-collinear magnetism, which is implemented in NRLMOL DFT code. Using this newly developed code we have calculated spin-electric coupling in {Fe3} molecular magnet.