QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Tufan on March 28, 2016, 15:06
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In the following paper : K. Stokbro et. al., "Atomistic simulation of a III-V p-i-n junction: Comparison of density functional and tight-binding approaches", International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2013, 10.1109/SISPAD.2013.6650654, the material and device properties are calculated by both DFT and SE methods, but the LDOS has been calculated by DFT only. How the LDOS of the same device structure can be calculated by Semi empirical methods specially by Slater Koster method?
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You may refer to the following page, which gives an example to calculate the device of density of state by DeviceHuckelCalculator:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.devicedensityofstates.html
Similar way, you can calculate the local density of state by DeviceHuckelCalculator:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.localdevicedensityofstates.html
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Thanks for the response. I have already calculated the Device Density of States of similar structure by Slater koster. But I am actually interested to get the barrier height (just like the LDOS shown in the mentioned paper) of similar device structure by Slater Koster. How I can do that?
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For the figure 4 in your mentioned paper, I may roughly list the steps to how to obtain such plot:
1). Do the LDOS of a device configuration at a series of "energy", e.g., from -2 eV to 2eV divided by 100 points. As you know, when you perform the LDOS calculation, the "energy" parameter in LocalDeviceDensityOfStates() should be specified.
2). Perform the xy-planar average of the LDOS for each value of "energy".
For the last step, you may refer to here to learn to do the average of 3D data such as charge density, potential, LDOS:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrostaticdifferencepotential.html
3). Rearrange these data into an file in the format of contour plot data (http://lowrank.net/gnuplot/datafile-e.html: 3-dimensional data ):
x y z ## here x--> the actual z value in the obtained xy-planar avarge of LDOS, y --> the "energy" value; z--> the xy-planner average of LDOS.
4) Draw the contour plot.
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Ok. Thank You.