How to use Exp.CrystalOrientation to define the B//a.b.c axis or (100), (010), (001) crystal planes.
Such literature descriptions are common. Such as B//a, b, c axis or B//(100), (111) crystal plane. Or B is perpendicular to a crystal plane or the specific axis of the crystal.
Discussion is limited to the simplest special case of a = b = c, alpha = beta = gamma = pi./2. And assume that Exp.MolFrame = [0 0 0]; the Euler angles of tensors such as g and A are all 0.
What's the space group of your crystal? Check out the documentation page for frames here: https://easyspin.org/easyspin/documenta ... ystalframe This documents how the a, b and c axes are defined, and then you can use Exp.CrystalOrientation to orient the crystal such that the B field along a, b or c. Hope this helps!
Ethan Coleman wrote: ↑Wed May 03, 2023 8:54 amHow to use Exp.CrystalOrientation to define the B//a.b.c axis or (100), (010), (001) crystal planes.
Such literature descriptions are common. Such as B//a, b, c axis or B//(100), (111) crystal plane. Or B is perpendicular to a crystal plane or the specific axis of the crystal.
Discussion is limited to the simplest special case of a = b = c, alpha = beta = gamma = pi./2. And assume that Exp.MolFrame = [0 0 0]; the Euler angles of tensors such as g and A are all 0.
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To define the crystallographic directions or planes using the Exp.CrystalOrientation notation, you need to follow certain conventions and understand the specific meanings of the symbols used. In the case of the simplest special case you mentioned (a = b = c, alpha = beta = gamma = pi/2) and assuming Exp.MolFrame = [0 0 0] (indicating no rotation of the molecule frame), here's how you can use the notation to define the B//a.b.c axis or crystal planes.
B//a.b.c axis:
In this notation, "B//a.b.c" means that the B vector is parallel to the a, b, and c crystallographic axes. Since a = b = c in the simplest case you mentioned, it implies that B is parallel to all three axes.
(100) crystal plane:
The notation "(100)" represents the Miller indices of a crystal plane. In the case of (100), it means that the plane is perpendicular to the a-axis. Since a = b = c in the simplest case, it is also perpendicular to the b and c axes.
(010) crystal plane:
Similarly, the notation "(010)" represents a crystal plane perpendicular to the b-axis. As a = b = c in the simplest case, it is also perpendicular to the a and c axes.
(001) crystal plane:
The notation "(001)" represents a crystal plane perpendicular to the c-axis. As a = b = c in the simplest case, it is also perpendicular to the a and b axes.