EasySpin forum

Dear Stefan,

I have two questions regarding single crystal simulations. First, I was wondering whether easyspin can handle simulations of EPR and the zeeman diagram of a crystal with two applied fields simultaneously, e.g. one one parallel and another one perpendicular to the crystal?

Could you advise me regarding this?

Also, regarding the levels crossings in easyspin, are the avoided crossings in the Zeeman plot real avoided crossings or could they just be due to the lack of points in the simulations? is there anyway I can differentiate real avoided crossing from those that are not?

Thanks for the support!

Eufemio

You can easily combine two static field vectors to give a total static field B0. EasySpin's lab frame z-axis will then however point along the resulting B0, and not along any of the components. As a consequence, you will have to specify the crystal orientation relative to that total field.

In a sense, "real" crossings are infinitely sharp anti-crossings. In an anticrossing, two energy levels approach each other closely and then diverge again, and the corresponding eigenstates rapidly change character in the region of the anticrossing. "Real" crossings are a limiting case where the levels approach each other so closely as to become degenerate at a single point, and the eigenstates change character instantaneously at that point. Numerically, it is not possible to clearly distinguish a "real" crossing from a very sharp anticrossing.