Spin-Orbit interaction

a) Dirac equation
Dirac hamiltonian has the following form:
H
D
= c( p) + ( 1)mc
2
+ V (r) (1)
where and are 44 matrices:
=
_
0
0
_
, =
_
I
2
0
0 I
2
_
(2)
while
x
,
y
and
z
are Pauli spin-1/2 matrices:

x
=
_
0 1
1 0
_
,
y
=
_
0 i
i 0
_
,
z
=
_
1 0
0 1
_
(3)
More explicitely eigenvalue problem (H
D
) = 0 is written as:
(H
D
) =
__
0 c( p)
c( p) 0)
_
+
_
0 0
0 2mc
2
_
+
_
(V (r) )I
2
0
0 (V (r) )I
2
___

_
= 0 (4)
(H
D
) =
_
(V (r) )I
2
c( p)
c( p) (V (r) 2mc
2
)I
2
__

_
= 0 (5)
The eigenvectors of equation (5) are four component functions , which could be written as a pair of two-component
spinor functions , : =
_

_
. These functions (at least when considering electrons) are known as large ()
and small () component of the wave function . Now, it is easy to see that equation (5) leads to a set of coupled
equations:
c( p) = ( V (r))
c( p) = ( V (r) + 2mc
2
)
(6)
The second equation in (6) allows expressing the small component through the large one : = ( V (r) +
2mc
2
)
1
c( p). Notice that V (r) and c( p) dont commute, i.e. their order is important.
1
2m
( p)
_
1 +
V (r)
2mc
2
_
1
( p) + V (r) = (7)
Making an assumption that
V (r)
2mc
2
is small, gives
_
1 +
V (r)
2mc
2
_
1

_
1
V (r)
2mc
2
_
, and equation (7) can be
rewritten as:
1
2m
( p)
_
1
V (r)
2mc
2
_
( p) + V (r) =
1
2m
_
1

2mc
2
_
( p)( p) + V (r) +
1
2m
( p)
V (r)
2mc
2
( p) =
1
2m
_
1

2mc
2
_
p
2
+ V (r) +
1
2m

1
2mc
2
( p)V (r)( p) =
(8)
Let us recall that: ( A) ( B) = A B+ i (AB) (for details, see appendix A)
One should be cautious with the term ( p)V (r)( p) appearing in (8). We need to evaluate the following:
(pV p) = (p

V p) + (pV p ) = ((pV ) p) + V (p p) = i(V p) + V p

2
i (pV p) = i (p

V p) + i (pV p ) = i ((pV ) p) + iV (p p) = (V p), so now:

( p)V (r)( p) = ( pV )( p) = (pV p) + i (pV p) = i(V p) + V p
2
+ (V p)
1
This, nally gives:
_
p
2
2m
+ V (r)
_


4m
2
c
2
p
2
+
1
4m
2
c
2
_
i(V (r) p) + V p
2
+ (V (r) p)

=
or,
_
p
2
2m
+ V (r)
_

V (r)
4m
2
c
2
p
2
+
1
4m
2
c
2
_

2
(V (r) ) i
2
(V (r) )

=
(9)
b) Dirac equation in a central eld
Here we assume that the potenital is of the form V (r) = V (r), i.e. having spherical symmetry.
In spherical coordinate system operator nabla might be expressed as:
= e
r

r
+ e

1
r

+ e

1
r sin

For the case of a central eld, the last term in the left-hand side of the equation (9) can be simplied:
i
2
(V (r) ) = (V (r) p) = ( e
r

r
V (r) p) =
_
V (r)
r
r
r
p
_

=
1
r
V (r)
r
(r p) =
1
r
V (r)
r
( l)
Similarly:
i(V (r) p) = i
_
e
r

r
V (r) p
_
= (i)
2
_
e
r
V (r)
r
e
r

r
_
=
2
V (r)
r

r
Equation (9) now looks like this:
_
p
2
2m
+ V (r)
_

V (r)
4m
2
c
2
p
2


2
4m
2
c
2
V (r)
r

r
+

4m
2
c
2
1
r
V (r)
r
(

l) =
_
p
2
2m
+ V (r)
. .
Schr odinger eq.

V (r)
4m
2
c
2
p
2
. .
mass corr.

2
4m
2
c
2
V (r)
r

r
. .
Darwin correction
+

4m
2
c
2
1
r
V (r)
r
(

l)
. .
SO coupling
_
=
(10)
Nonrelativistic Schrodinger equation is given by the rst and second term. The third and fourth term are mass and
Darwn corrections, respectively. Finally, the last term represents the spin-orbit coupling.
relativistically enhanced mass M can be dened like this:
p
2
2M

p
2
2m

V (r)
4m
2
c
2
p
2
, giving:
M = m
_
1
V (r)
2mc
2
_
1
, or M = m
_
1 +
V (r)
2mc
2
( V (r))
_
m+
V (r)
2c
2
.
Now, in Hamiltonian there is the (

l) term, so the s and

l operators do not commute with

H
SO
. However,

j
2
and

j still commute with

H
SO
. In that way the eigenfunctions of the Hamiltonian are the eigenfunctions of

j
2
and

j at
the same time. Moreover, since

l
2
and s
2
also commute with the Hamiltonian, we may associate a particular l and
s value with each solution. Let us denote with |j, m
j
, l the eigenstates of

j
2
,

j
z
,

l
2
, s
2
which are at the sime time
the Hamiltonian eigenstates, too. We purposely omitted the fourth index s, since we are concerned with electron spin
here (i.e. s = 1/2). For a given l, the eigenstate |j, m
j
can be expressed as a sum of direct products of the more
familiar eigenfunctions of

l (Y
(l)
m
(, )) and s
_
|
_
1
0
_
, |
_
0
1
__
.
|j = l +
1
2
, mj =

l + m
j
+
1
2
2l + 1
|l, m
j

1
2
| +

l m
j
+
1
2
2l + 1
|l, m
j
+
1
2
|
2
where m
j
takes half integer values in the range m
j
=
_
l +
1
2
_
, . . . ,
_
l +
1
2
_
.
|j = l
1
2
, mj =

l m
j

1
2
2l + 1
|l, m
j

1
2
| +

l + m
j
+
1
2
2l + 1
|l, m
j
+
1
2
|
now, m
j
takes half integer values in the range m
j
=
_
l
1
2
_
, . . . ,
_
l
1
2
_
.
The Clebsh-Gordan coecients (CGC) that we need:
|j, m
j
=
s

ms=s
|l, m
l
; s, m
s
l, m
l
; s, m
s
|j, m
j
(m
j
= m
l
+ m
s
m
l
= m
j
m
s
)
|j, m
j
=
s

ms=s
|l, m
j
m
s
; s, m
s
l, m
j
m
s
; s, m
s
|j, m
j

=
1/2

ms=1/2
|l, m
j
m
s
;
1
2
, m
s
l, m
j
m
s
;
1
2
, m
s
|j, m
j

For s =
1
2
, j = l
1
2
, l +
1
2
.
When j = l +
1
2
the following CGC are required: l, m
j

1
2
; s,
1
2
|l +
1
2
, m
j
.
We will use Wigners 3j symbols that are related to CGC:
j
1
m
1
; j
2
m
2
|j
3
m
3
= (1)
j1j2+m3
_
2j + 1
_
j
1
j
2
j
3
m
1
m
2
m
3
_
(m
3
= m
1
+ m
2
)
Also, when j
3
= j
1
+ j
2
, 3j symbol is:
_
j
1
j
2
j
3
m
1
m
2
m
1
m
2
_
= (1)
j1j2+m1+m2

(2j
1
)!(2j
2
)!(j
1
+ j
2
+ m
1
+ m
2
)!(j
1
+ j
2
m
1
m
2
)!
(2j
1
+ 2j
2
+ 1)!(j
1
+ m
1
)!(j
1
m
1
)!(j
2
+ m
2
)!(j
2
m
2
)!
Now we have:
l, m
j

1
2
; s,
1
2
|l +
1
2
, m
j
= (1)
l
1
2
+mj

2l + 2
_
l
1
2
l +
1
2
m
j

1
2

1
2
m
j
_
=

l m
j
+
1
2
2l + 1
Similarly for j = l
1
2
the following CGC are required: l, m
j

1
2
; s,
1
2
|l
1
2
, m
j
.
For this case we have:
l, m
j

1
2
; s,
1
2
|l
1
2
, m
j
= (1)
l
1
2
+mj

2l
_
l
1
2
l
1
2
m
j

1
2

1
2
m
j
_
= (1)
l
1
2
+mj

2l
_
1
2
l
1
2
l

1
2
m
j
m
j

1
2
_
=
=

l m
j
+
1
2
2l + 1
,
where, in the second step we made cyclic premutation of the 3j symbol, that doesnt change its value.
A Some angular momentum algebra
Here is some some algebra for the general angular momentum J. J can be L, or S, or L+S
J

|jm =
_
j(j + 1) m(m1)|jm1
[J
k
, J
l
] = i

klm
J
m
,
here
klm
is the Levi-Civita (known also as permutation, or totally antisymmetric) symbol.
[J
2
, J
i
] = 0, where J
2
=

k
J
2
k
= J
2
x
+ J
2
y
+ J
2
z
The ladder operators are dened as: J

= J
x
iJ
y
, with commutation relations:
[J
+
, J

] = 2J
z
[J
z
, J

] = J

[J
2
, J

] = 0
Other useful relations:
3
J J =

e
x
e
y
e
z
J
x
J
y
J
z
J
x
J
y
J
z

= e
x
(J
y
J
z
J
z
J
y
) e
y
(J
x
J
z
J
z
J
x
) + e
z
(J
x
J
y
J
y
J
x
)
= i( e
x
L
x
+ e
y
L
y
+ e
z
L
z
) = iJ
[J
1
J
2
, J
1l
] =

k
[J
1k
J
2k
, J
1l
] =

k
{J
1k
[J
2k
, J
1l
]
. .
0
+[J
1k
, J
1l
] J
2k
} = i

k.m

klm
J
1m
J
2k
= i

k.m

lmk
J
1m
J
2k
= i (J
1
J
2
)
l
, or
[J
1
J
2
, J
1
] = i (J
1
J
2
) [l s, j] = [l s, l] + [l s, s] = i(l s) + i(s l) = 0
Let us note that l s commutes with l
2
and s
2
: [l s, l
2
] =

i
[l
i
s
i
, l
2
] =

i
_
l
i
[s
i
, l
2
] + [l
i
, l
2
]s
i
_
= 0,
and similarly for [l s, s
2
].
Paulis spin-1/2 matrices have similar relations since they are related with S: S =

2
.

l
=
kl
+ i

klm

m
. From this relation the following three can be derived:

k

k

2
k
=
kk
= 1
[
k
,
l
] = 2i

klm

m
{
k
,
l
} =
k

l
+
l

k
=
kl
+ i

klm

m
+
lk
+ i

lkm

m
= 2
kl
+ i

m
(
lkm
+
klm
)
m
= 2
kl
( A) ( B) =

k

k
A
k

l

l
B
l
=

kl
A
k
B
l

l
=

kl
A
k
B
l
(
kl
+ i

klm

m
)
=

k
A
k
B
l
+ i

klm

m
A
k
B
l
= A B+ i

kml

mkl

m
A
k
B
l
= A B+ i (AB)
S
x
=
1
2
_
0 1
1 0
_
, S
y
=
1
2
_
0 i
i 0
_
, S
z
=
1
2
_
1 0
0 1
_
(11)
S

= S
x
iS
y
S
x
=
1
2
(S
+
+ S

), S
y
=
i
2
(S
+
S

) (12)
S
+
=
1
2
_
0 2
0 0
_
=
_
0 1
0 0
_
, S

=
1
2
_
0 0
2 0
__
0 0
1 0
_
, (13)
S n =

S
n
=

S
x
n
x
+

S
y
n
y
+

S
x
n
z
=

S
x
sin cos +

S
y
sin sin +

S
z
cos
=
1
2
_
_
cos sin e
i
sin e
i
cos
_
_
(14)
Expectation values

S
n
for the state
sz=1/2
=
_
1
0
_
is:

S
n
=
1
2
(1 0)
_
cos sin e
i
sin e
i
cos
__
1
0
_
=
1
2
cos
Similarly, for the state with S
z
=
1
2
, one can nd

S
n
=
1
2
cos , or, in general:

S
n
= S
z
cos ( 5.2. Kogan, Galicki, Karnakov)
For the case of spin S =
1
2
, wave function for the general spin state is:
= e
i
_
cos
e
i
sin
_
0

2
, 0 2 ( 5.7. Kogan, Galicki, Karnakov)
Arbitrary spin function
1/2
=
_
a
+1/2
a
1/2
_
describes the state
where the spin is oriented along ort n:
n
x
= 2Re[a

+1/2
a
1/2
], n
y
= 2Im[a

+1/2
a
1/2
], n
z
= |a
+1/2
|
2
|a
1/2
|
2
.
Varshalovich, page 160
In each atomic (or mun-tin) sphere there is a local quantization axis. Density matrix and eective potential matrix
are diagonal in that local frame:
4
V
eff
(r) = U
+
_
V

eff
0
0 V

eff
_
U
Where on the left is the eective potential in the global coordinate system. Spin-rotation matrix U(
i
,
i
), where
i
and
i
are angles dening local quantization axis on a site i.
D
(1/2)
(, , ) =
_

_
cos

2
e
i(+)/2
sin

2
e
i()/2
sin

2
e
i()/2
cos

2
e
i(+)/2
_

_
=U(, ) =
_

_
cos

2
e
i/2
sin

2
e
i/2
sin

2
e
i/2
cos

2
e
i/2
_

_
(15)
where = (Oy, Ou), = (Oz, Oz

) and = (Ou, Oy

) are Eulers angles, and |y

is given below. In our case well

take arbitrary y

axis |u |e
y
.
Let the global coordinate system is dened with 3 orths: e
x
, e
y
and e
z
, while the local (on particular atom) coordinate
system is given by: e
x
, e
y
and e
z
.
|e
z
= sin cos |e
x
+ sin sin |e
y
+ cos |e
z

|e
y
=
1
sin
|e
z
|e
z
= [cos |e
z
|e
x
+ sin |e
z
|e
y
] = sin |e
x
+ cos |e
y

|e
x
= |e
y
|e
z
= [sin|e
x
+ cos |e
y
] [sin cos |e
x
+ sin sin|e
y
+ cos |e
z
]
= sin sin
2
|e
z
+ sin cos |e
y
sin cos
2
|e
z
+ cos cos |e
x

= cos cos |e
x
+ cos sin |e
y
sin|e
z

L
x
= e
x
|e
x
e
x
|L +e
x
|e
y
e
y
|L +e
x
|e
z
e
z
|L = cos cos L
x
+ cos sin L
y
sin L
z
L
y
= e
y
|L = sinL
x
+ cos L
y
L
z
= e
z
|L = sin cos L
x
+ sin sin L
y
+ cos L
z
We want to express this using the ladder operators L

= L
x
iL
y
and L
z
in a local coordinate system. Since
L
x
=
1
2
(L
+
+ L

) and L
y
=
1
2i
(L
+
L

) we have:
L
loc

= L
x
iL
y
= cos cos L
x
+ cos sin L
y
sin L
z
i sinL
x
i cos L
y
= (cos cos i sin)
1
2
(L
+
+ L

) + (cos sin i cos )

1
2i
(L
+
L

) sin L
z
=
_
1
2
cos cos +
1
2i
cos sin
i
2
sin
1
2
cos
_
L
+
+
_
1
2
cos cos
1
2i
cos sin
i
2
sin
1
2
cos
_
L

sin L
z
=
1
2
_
cos e
i
e
i
_
L
+
+
1
2
_
cos e
i
e
i
_
L

sin L
z
=
1
2
_
cos e
i
e
i
_
L
+
+
1
2
_
cos e
i
e
i
_
L

sin L
z
=
1
2
(cos 1) e
i
L
+
+
1
2
(cos 1) e
i
L

sin L
z
L
z
= sin cos L
x
+ sin sin L
y
+ cos L
z
=
1
2
sin cos (L
+
+ L

) +
1
2i
sin sin (L
+
L

) + cos L
z
=
1
2
sin
_
cos +
1
i
sin
_
L
+
+
1
2
sin
_
cos
1
i
sin
_
L

+ cos L
z
=
1
2
sine
i
L
+
+
1
2
sin e
i
L

+ cos L
z
5
Some matrices in sperical harmonics basis; m goes from l to l. Formulas used:
j
z
|jm = m|jm
j

|jm =
_
j(j + 1) m(m 1)|jm1
pstates (l = 1) (sperical harmonics):
L
z
=
_
_
_
_
_
1 0 0
0 0 0
0 0 1
_
_
_
_
_
L
+
=
_
_
_
_
_
0

2 0
0 0

2
0 0 0
_
_
_
_
_
L

=
_
_
_
_
_
0 0 0

2 0 0
0

2 0
_
_
_
_
_
dstates (l = 2) (sperical harmonics):
L
z
=
_
_
_
_
_
_
_
_
_
_
_
2 0 0 0 0
0 1 0 0 0
0 0 0 0 0
0 0 0 1 0
0 0 0 0 2
_
_
_
_
_
_
_
_
_
_
_
L
+
=
_
_
_
_
_
_
_
_
_
_
_
0 2 0 0 0
0 0

6 0 0
0 0 0

6 0
0 0 0 0 2
0 0 0 0 0
_
_
_
_
_
_
_
_
_
_
_
L

=
_
_
_
_
_
_
_
_
_
_
_
0 0 0 0 0
2 0 0 0 0
0

6 0 0 0
0 0

6 0 0
0 0 0 2 0
_
_
_
_
_
_
_
_
_
_
_
fstates (l = 3) (sperical harmonics):
L
z
=
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
3 0 0 0 0 0 0
0 2 0 0 0 0 0
0 0 1 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 1 0 0
0 0 0 0 0 2 0
0 0 0 0 0 0 3
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
L
+
=
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
0

6 0 0 0 0 0
0 0

10 0 0 0 0
0 0 0 3

2 0 0 0
0 0 0 0 3

2 0 0
0 0 0 0 0

10 0
0 0 0 0 0 0

6
0 0 0 0 0 0 0
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
L

=
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
0 0 0 0 0 0 0

6 0 0 0 0 0 0
0

10 0 0 0 0 0
0 0 3

2 0 0 0 0
0 0 0 3

2 0 0 0
0 0 0 0

10 0 0
0 0 0 0 0

6 0
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
Now we will give this matrices in cubic harmonics. Formula used:
(L
z
)

mm

l|lm (L
z
)
mm
lm

|l.
For cubic harmonics we will use the following order:
s, y, z, x, xy, yz, 3z
2
1, xz, x
2
y
2
, y(3x
2
y
2
), xyz, y(5z
2
1), z(5z
2
3), x(5z
2
1), z(x
2
y
2
), x(x
2
3y
2
)
pstates (l = 1) (cubic harmonics):
6
(L
z
)

=
_
_
_
_
_
0 0 i
0 0 0
i 0 0
_
_
_
_
_
(L
+
)

=
_
_
_
_
_
0 i 0
i 0 1
0 1 0
_
_
_
_
_
(L

=
_
_
_
_
_
0 i 0
i 0 1
0 1 0
_
_
_
_
_
dstates (l = 2) (cubic harmonics):
(L
z
)

=
_
_
_
_
_
_
_
_
_
_
_
0 0 0 0 2i
0 0 0 i 0
0 0 0 0 0
0 i 0 0 0
2i 0 0 0 0
_
_
_
_
_
_
_
_
_
_
_
(L
+
)

=
_
_
_
_
_
_
_
_
_
_
_
0 1 0 i 0
1 0 i

3 0 i
0 i

3 0

3 0
i 0

3 0 1
0 i 0 1 0
_
_
_
_
_
_
_
_
_
_
_
(L

=
_
_
_
_
_
_
_
_
_
_
_
0 1 0 i 0
1 0 i

3 0 i
0 i

3 0

3 0
i 0

3 0 1
0 i 0 1 0
_
_
_
_
_
_
_
_
_
_
_
fstates (l = 3) (cubic harmonics):
(L
z
)

=
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
0 0 0 0 0 0 3i
0 0 0 0 0 2i 0
0 0 0 0 i 0 0
0 0 0 0 0 0 0
0 0 i 0 0 0 0
0 2i 0 0 0 0 0
3i 0 0 0 0 0 0
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
(L
+
)

=
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
0
_
3
2
0 0 0 i
_
3
2
0
_
3
2
0
_
5
2
0 i
_
5
2
0 i
_
3
2
0
_
5
2
0 i

6 0 i
_
5
2
0
0 0 i

6 0

6 0 0
0 i
_
5
2
0

6 0
_
5
2
0
i
_
3
2
0 i
_
5
2
0
_
5
2
0
_
3
2
0 i
_
3
2
0 0 0
_
3
2
0
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
7
(L

=
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
0
_
3
2
0 0 0 i
_
3
2
0

_
3
2
0
_
5
2
0 i
_
5
2
0 i
_
3
2
0
_
5
2
0 i

6 0 i
_
5
2
0
0 0 i

6 0

6 0 0
0 i
_
5
2
0

6 0
_
5
2
0
i
_
3
2
0 i
_
5
2
0
_
5
2
0
_
3
2
0 i
_
3
2
0 0 0
_
3
2
0
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
_
H
SO
,
= |L S|

= |
1
2
_
L

+
S

+ L

+
_
+ L

z
S

z
|

(16)
=
_
1
2
(L

+
)

_
0 0
1 0
_
+
1
2
(L

_
0 1
0 0
_
+
1
2
(L

z
)

_
1 0
0 1
__
(17)
=

2
_
(L

+
)

_
0 0
1 0
_
+ (L

_
0 1
0 0
_
+ (L

z
)

_
1 0
0 1
__
(18)
=

2
_
(L

z
)

(L

(L

+
)

(L

z
)

_
(19)
Eulerian angles
There are many denitions for Eulerian angles. Well use the denition from the Goldsteins book:
1) rotate counterclockwise for an angle around the z axis of the initial coordinate system.
2) rotate counterclockwise for an angle around the new x axis.
3) rotate counterclockwise for an angle around the new z axis.
_
_
a
b
c
_
_
=
_
_
cos sin 0
sin cos 0
0 0 1
_
_
_
_
x
y
z
_
_
_
_
d
e
f
_
_
=
_
_
1 0 0
0 cos sin
0 sin cos
_
_
_
_
a
b
c
_
_
_
_
x

_
_
=
_
_
cos sin 0
sin cos 0
0 0 1
_
_
_
_
d
e
f
_
_
_
_
x

_
_
=
_
_
cos sin 0
sin cos 0
0 0 1
_
_
_
_
1 0 0
0 cos sin
0 sin cos
_
_
_
_
cos sin 0
sin cos 0
0 0 1
_
_
_
_
x
y
z
_
_
(20)
=
_
_
cos cos cos sin sin cos sin + cos cos sin sin sin
cos cos sin cos sin cos cos cos sin sin cos sin
sin sin cos sin cos
_
_
_
_
x
y
z
_
_
References
[1] M. D. Jones, R. C. Albers, Spin-orbit coupling in an f-electron tight-binding model: Electronic properties of Th,
U, and Pu, Phys. Rev. B 79, 045107 (2009)
8