Unravelling the role of spin–vibrational coupling in designing high-performance pentagonal bipyramidal Dy( <scp>iii</scp> ) single ion magnets
Sourav Dey, Tanu Sharma, Gopalan Rajaraman
Abstract
Detailed DFT and ab initio calculations unveil the correlation between spin–phonon vibrations and blocking temperature to provide design clues to improve single-ion magnet characteristics in the pseudo- D 5h family of Dy( iii ) SMMs.
Topics & Concepts
Coupling (piping)MagnetIonPentagonal bipyramidal molecular geometryCrystallographySpin (aerodynamics)Materials scienceChemistryChemical physicsPhysicsMetallurgyOrganic chemistryQuantum mechanicsThermodynamicsMagnetism in coordination complexesAdvanced NMR Techniques and ApplicationsLanthanide and Transition Metal Complexes