Page 1

T. Umeda et al., 06/30/2006

Appendix 1: How to upload new EPR data to “EPR in Semiconductors”
http://www.kc.tsukuba.ac.jp/div-media/epr/ → EPR in Semiconductors

Step 3

Step 1.
Registration and Login
Finish registration (click Registration button) and login(click Edit DB button) on the web page.

Step 2.
Prepare text files (page 2)

Step 1

Step 4.
Verification
Our server automatically executes an EPR-NMR© angular-map
simulation using the uploaded files. Please check the calculated
result shown on the web page (Fig. 2). If it is not consistent withthat you expected, please follow the next step to revise the files.

New EPR data [new Spin-Hamiltonian (SH) parametersof a defect] are formatted into a text file. Please see thenext page for the format of the text file.

Fig. 2

Step 3.
UploadUpload the text files to the “EPR in Semiconductors”
database using the Upload Form (Fig. 1).

Fig. 1

Step 5.
Revision
If revisions are necessary for record files, please edit, rename ordelete the files via the SH parameter list (Fig. 3). Please be carefulthat you cannot modify the records that were uploaded by otherresearchers.

Fig. 3[Step 5] Click Edit, Delete, Rename buttons to revise record files.

Page 2T. Umeda et al., 06/30/2006

EPR data format (text file format)
Spin-Hamiltonian (SH) parameters of a defect are defined in a text file, as shown in below. Red color indicates the parts that weshould replace by own data. The full details can be found on the web page: http://www.kc.tsukuba.ac.jp/div-media/epr/help/.

Example: 29Si hyperfine structure of the famous Si G6 center)(1) Command linesThis section describes
EPR-NMR commands.
No changes arenecessary except
FREQ, NSITE, andNN.
(2) Comment lines
These are justcomments of the recordand do not affectneither the definition ofa spin system nor EPRNMR simulations; butthese are very usefulfor other users tounderstand this record.
(3) Electron spin (S)Nuclear spins (I)(4) SH parameters
Each SH tensor can be
defined by either amatrix form or a set ofthree principal values
and three Euler angles.
This example adopts thelatter format.

(5) Rotation matrices
In this example, 12matrices (12 orientationsof a defect) are set toexpress a diamond crystalof silicon. Other examples
can be found on the web
page for a cubic/NaClcrystal (24 sites), a Zincblend crystal (12 sites),
and a hexagonal crystal (6sites).

ROADMAP, EPRFD, ECHO,PRTPROPAR, EULER, ↵PLOT=1, FREQ=9452.0, AUTONUC,
NSITE=12, NN=1↵↵
Label:G6(Six2)↵
Author:T. Umeda↵
Reference:J.W. Corbett, G.D. Watkins,Phys. Rev. Lett. 7, 314 (1961);G.D.
Watkins, J.W. Corbett, Phys. Rev.
138, A543 (1965).↵Origin:V2(+)↵
Sample:low-resistivity p-Si irradiatedby 1.5-MeV electrons.↵
Symmetry:Monoclinic-I↵
Temperature:20K↵
Coordinate:x=[100],y=[011],z=[0-11]↵
RelativeIntensity:0.0934↵
OtherRemarks:Generation
rate=0.008defects/cm3 perelectron/cm2, strongly temperaturedependent.↵
↵0.5↵
si29↵
↵
2.0041 2.0004 2.0020↵
g tensor
-62.4
00↵
↵
72.53 42.79 42.79↵ 29Si hyperfine-55
00↵
tensor↵1, 1↵↵
1 0 0↵
0 1 0↵
0 0 1↵↵-1 0 0↵0 0 -1↵
0 -1 0↵↵1 0 0↵
0 -1 0↵0 0 -1↵↵-1 0 0↵0 0 1↵
0 1 0↵↵
0-0.707107 0.707107↵
0.707107 -0.5
-0.5↵
0.707107 0.5
0.5↵↵
00.707107 -0.707107↵-0.707107 -0.5
-0.5↵
-0.707107 0.5
0.5↵↵
0-0.707107 0.707107↵-0.707107 0.5
0.5↵-0.707107 -0.5
-0.5↵↵
00.707107 -0.707107↵
0.707107 0.5
0.5↵
0.707107 -0.5
-0.5↵↵

00.707107 0.707107↵-0.707107 -0.5
0.5↵
0.707107 -0.5
0.5↵(6) Angular parameters↵
Define your magnetic-field
0-0.707107 -0.707107↵
rotation experiments. In this
0.707107 -0.5
0.5↵
-0.707107 -0.5
0.5↵
example, rotation axis = the↵z axis (polar angles θ=0°,0-0.707107 -0.707107↵
φ=0°), the rotation starts-0.707107 0.5-0.5↵
from the x axis (θ=90°,0.707107 0.5-0.5↵
φ=0°). Then, angular map↵
can be calculated from 0° to
00.707107 0.707107↵
90° with 2.0° step, and you
0.707107 0.5-0.5↵
will see the calculated result-0.707107 0.5-0.5↵↵in Verification (see step 4 in0, 0, 90, 0↵
page 1).
0, 90, 2.0↵
↵2↵(7) Transition table
2, 3↵
1, 4↵
When we execute the EPR↵
NMR© simulator, the given
2↵
SH is numerically2, 3↵
diagonalized, and finally we
1, 4↵
will obtain spin levels↵(=eigenvalues). To calculate2↵
an angular map or an EPR
2, 3↵
spectrum from the
1, 4↵
calculated levels, we have↵2↵
to specify which transition
2, 3↵(=energy difference) we
1, 4↵
observe.
↵In this example, we set two2↵2, 3↵
EPR-allowed transitions
1, 4↵(see below) for each↵orientation.
2↵2, 3↵
Spin state
1, 4↵| MS, MI〉↵1 |1/2, 1/2〉
2↵
2, 3↵
2 |1/2, -1/2〉
1, 4↵
S=1/2
without↵
magnetic field
2↵
2, 3↵
1, 4↵
↵
2↵
3 |-1/2, -1/2〉
2, 3↵
1, 4↵
4 |-1/2, 1/2〉
Zeeman↵Hyperfinesplitting2↵
splitting
2, 3↵
1, 4↵
↵
[Note] The format for the “EPR in Semiconductors”
2↵
database is basically the same as used for a2, 3↵“ROADMAP” simulation of EPR-NMR©, which
1, 4↵
calculates an angular map of resonant fields with↵respect to a given crystal’s rotation. Thus, EPR2↵
NMR users may be already familiar to this format.
2, 3↵
We strongly encourage to reuse existing files in the1, 4↵

database when one prepares new records. It will
greatly reduce one’s efforts.