An approach to estimate the barrier height for magnetisation reversal in {Dy₂} SMMs using ab initio calculations

In linear magnetic materials, like paramagnets and diamagnets, magnetization is proportional to the magnetic field intensity. The constant of proportionality, a dimensionless number, is called magnetic susceptibility. The value of the susceptibility depends on the type of material.
When diamagnetic materials are placed under an external magnetic field, the moments opposite to the field are induced. Hence, the susceptibility for diamagnets has a minimal negative value of 10-5–10-6. Since...

An applied magnetic field causes the electrons present in the molecule to circulate, setting up a local diamagnetic current within the molecule. The local diamagnetic current arising from circulating sigma-bonding electrons induces a magnetic field, Blocal that opposes the applied magnetic field, B0. The effective magnetic field experienced by these nuclei is given by the difference between the applied and local magnetic fields in a phenomenon called local diamagnetic shielding. Essentially,...

Magnetic dipoles in magnetic materials are aligned when placed under an external magnetic field. For paramagnets and ferromagnets, dipole alignment occurs in the direction of the magnetic field. However, the dipoles align opposite to the field in the case of diamagnets. This state of magnetic polarization due to the external field is called magnetization. Magnetization is defined as the dipole moment per unit volume. It plays a similar role to polarization in electrostatics.
The vector...

Materials consisting of paired electrons have zero net magnetic moments. However, when these materials are placed under an external magnetic field, the moments opposite to the field are induced. Such materials are called diamagnets. Diamagnetism is the response of the diamagnets when placed in an external magnetic field.
Diamagnetism was discovered by Anton Brugmans in 1778 when he observed that bismuth gets repelled by magnetic fields, thus theorizing that diamagnets get repelled by magnets....

An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...

Paramagnets are materials with unpaired electrons that possess a finite magnetic moment. In the absence of a magnetic field, these moments are randomly oriented, and thus the net moment is zero. Under an external field, a torque acting on the moments tends to align them along the field's direction. However, the random thermal motion of electrons produces a torque opposite to the external field and tries to disorient the moments. These two competing effects align only a few moments along the...