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EPR in
Semiconductors Spin-Hamiltonian parameter database for EPR centers in semiconductors |
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Help top | Policy | How to prepare *.inp file | Command lines | Author's comment lines | S and I | SH parameter matrices | Rotation matrices | Angular parameters | Transition tables | Parameter output(*.out file) | Graph output(*.plt file) | S=1/2 | S=1/2, I=1/2 | S=1 |
ROADMAP, EPRFD, EULER, ECHO, PRTPROPAR, PLOT=1 FREQ=9452.0, AUTONUC, NN=1, NSITE=12, SHUNITS=G, ROTGRP=0, NPLANE=1 |
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GeneralEPR-NMR program has a number of commands to specify a variety of simulations and outputs. In general, to prepare a parameter file for this database, we use only the above commands. Some of them (shown in the bracket [ ] in below) can be omitted, because they are the default settings. If you want to use other advanced commands, please refer carefully the original user manual of EPR-NMR. Each command should be separated by comma “,” or space(s). Do not insert empty line(s) into this part. The order of commands is free. Required CommandsROADMAP, EPRFD set the type of simulation to be angular dependence of resonant field positions. EULER: This command allows us to define Spin-Hamiltonian (SH) Parameter Matrices by a combination of two forms: a set of principal values and Euler angles or a matrix itself. ECHO, PRTPROPAR generate the copy of input parameters (ECHO) and program parameters (PRTPROPAR) in Output File1 (*.out). These options will help the debug of your parameter files. PLOT=1 generates tab-separated data for Graph Output (*.plt). This Database always uses this option. FREQ=: microwave frequency in MHz. Please use the same frequency as your experiment, as you can straightforwardly compare a simulated result with your experiment. It will greatly help the debug of your parameter file. AUTONUC, NN=: NN specifies the number of nuclear spins in your Spin-Hamiltonian. AUTONUC allows us to specify nuclear spins by Nucleus Name, and normally use this option. |
NSITE=: This specifies the number of Rotation Matrices. In general, NISTE is 24 for simple cubic and NaCl-type crystals, 12 for diamond- and zincblend-type crystals, 6 for hexagonal crystals, and 1 for isotropic spins. [SHUNITS=G]: All SH parameter matrices are expressed in Gauss or unitless. This is the default setting. When you want to express your SH parameters in MHz, use SHUNITS=MHz. [ROTGRP=0 or OFF]: This command (the default option of EPR-NMR program) means that Rotation Matrices are given manually. We recommend this setting in order to explicitly specify the choice of a coordinate system. When ROTGRP is C1 to O, rotation matrices are automatically given by EPR-NMR; however, this option should be utilized very carefully. Available options and the number of prepared rotation matrices are summarized in below. ROTGRP=0 or OFF manually prepared (default) ROTGRP=C1 1 ROTGRP=C2 2 ROTGRP=C3 3 ROTGRP=C4 4 ROTGRP=C6 6 ROTGRP=D2 4 ROTGRP=D3 6 ROTGRP=D4 8 ROTGRP=D6 12 ROTGRP=T 12 ROTGRP=O 24 [NPALNE=1]: This means that angular-dependence simulations are plotted as a function of rotation angle in the given rotation plane. This is the standard way to plot angular-dependence of EPR spectrum, and hence NPLANE is always 1 in this Database. The rotation plane and angle are defined by Angular Parameters. revised 2006.01.20 |