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Messages - Tufan

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1
General Questions and Answers / Re: Calculation of decomposed charge densities corresponding to the VBM and CBM
« on: August 24, 2018, 14:18 »
I would like to know how to get the quantum number of Conduction band minima and valance band maxima.

2
General Questions and Answers / Re: Calculation of decomposed charge densities corresponding to the VBM and CBM
« on: August 24, 2018, 14:07 »
Actually I want to calculate charge density corresponding to VBM and CBM as shown by Cakir et.al. I want to analyse the HOMO and LUMO states.

3
General Questions and Answers / Calculation of decomposed charge densities corresponding to the VBM and CBM
« on: August 23, 2018, 15:46 »
How to calculate the decomposed charge densities corresponding to the VBM and CBM in QuantumWise as shown by
D. Cakir, C. Sevik, and F. M. Peeters, Phys. Rev. B 92, 165406 (2015). https://doi.org/10.1103/PhysRevB.92.165406

The plot shown by Cakir et. al. is attached. Kindly help.


4
General Questions and Answers / Calculation of Dielectric constant of 2-D materials
« on: December 27, 2017, 13:01 »
How to calculate the dielectric constant from optical spectrum?

5
General Questions and Answers / Extraction of H and S matrices in QuantumWise2016.4
« on: September 22, 2017, 13:18 »
How I can extract H matrix and S matrix of an unit cell in ATK 2016?

6
General Questions and Answers / Re: Longitudinal and transverse directions for effective mass in MoS2
« on: April 5, 2017, 11:28 »
Ok. Thank you so much.

7
General Questions and Answers / Re: Longitudinal and transverse directions for effective mass in MoS2
« on: March 31, 2017, 14:29 »
Can you please suggest any literature for selection of effective mass directions for hexagonal 2d materials?

8
General Questions and Answers / Longitudinal and transverse directions for effective mass in MoS2
« on: March 31, 2017, 00:06 »
What should be the longitudinal and transverse directions for effective mass in MoS2 if I get the CBmin at K (0.3333, 0.3333, 0) for monolayer.

9
General Questions and Answers / Work function calculation of Graphene and CNT
« on: April 1, 2016, 12:29 »
How to calculate work function of Graphene and carbon nanotube.

10
General Questions and Answers / Re: LDOS Calculation of Device structure
« on: March 29, 2016, 13:14 »
Ok. Thank You.

11
General Questions and Answers / Re: LDOS Calculation of Device structure
« on: March 28, 2016, 15:36 »
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?

12
General Questions and Answers / LDOS Calculation of Device structure
« on: March 28, 2016, 15:06 »
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?

13
General Questions and Answers / Re: Band to Band tunneling.
« on: February 9, 2016, 12:36 »
Okay. Thank You.

14
General Questions and Answers / Band to Band tunneling.
« on: February 8, 2016, 12:43 »
How can I simulate band to band tunneling in QuantumWise?

15
General Questions and Answers / Band to band tunneling.
« on: February 2, 2016, 11:26 »
How can I simulate band to band tunneling in QuantumWise?

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