15.2 Code Validation
307
Table 15.1 Structural information for compared models [10, 11]
Model
A
B
C
D
Variables
BA12
102.0
DCu x
0.250
0.3
0.1
0.3
Atomic Shifts (Å)
DCu z
−0.1495
−0.1
−0.2
−0.1
DO x
−0.1876
0.0
0.0
0.0
DO z
0.1682
−0.2
−0.1
0.0
D 12
1.9343
1.94
2.06
1.94
Bond Length (Å)
BL1
1.628
BL2
1.776
BL3
1.926
Bond Angle (°)
BA13
105.3
BA23
99.5
BA33
139.4
A
B
C
D
7.5 10.0 12.5 15.0
5
0
10
Φ= 23.5
Energy (eV)
o
(a)
A
B
C
D
I
I 0
00
(%)
5
0
7.5 10.0 12.5 15.0
(b) Φ= 43.5
o
I
I 0
00
(%)
Fig. 15.3 Comparison of the calculation yields (solid curves) with four structural models at 23.5°
and 43.5° azimuth angles for the O-Cu(001) surface. Broken curves are spectra measured at 69°incidence angle. Agreement is unfeasible at the <11> direction with any structure models under the
one-dimensional SPB assumption. Reprinted with copyright permission from [12]
307
Table 15.1 Structural information for compared models [10, 11]
Model
A
B
C
D
Variables
BA12
102.0
DCu x
0.250
0.3
0.1
0.3
Atomic Shifts (Å)
DCu z
−0.1495
−0.1
−0.2
−0.1
DO x
−0.1876
0.0
0.0
0.0
DO z
0.1682
−0.2
−0.1
0.0
D 12
1.9343
1.94
2.06
1.94
Bond Length (Å)
BL1
1.628
BL2
1.776
BL3
1.926
Bond Angle (°)
BA13
105.3
BA23
99.5
BA33
139.4
A
B
C
D
7.5 10.0 12.5 15.0
5
0
10
Φ= 23.5
Energy (eV)
o
(a)
A
B
C
D
I
I 0
00
(%)
5
0
7.5 10.0 12.5 15.0
(b) Φ= 43.5
o
I
I 0
00
(%)
Fig. 15.3 Comparison of the calculation yields (solid curves) with four structural models at 23.5°
and 43.5° azimuth angles for the O-Cu(001) surface. Broken curves are spectra measured at 69°incidence angle. Agreement is unfeasible at the <11> direction with any structure models under the
one-dimensional SPB assumption. Reprinted with copyright permission from [12]