Messages

1

General Questions and Answers / Transmission

« on: May 26, 2023, 09:53 »

Dear Q-ATK community,
in the calculation of Transmittance in the software I cannot precisely understand what is the meaning of th transmission unit.
For example, if I obtain the max trnsmission in 6.44, what is the relation between this value and the spin channels? 

2

General Questions and Answers / Re: Mobility

« on: June 11, 2021, 11:21 »

Sure, please see the attached files

3

General Questions and Answers / Mobility

« on: June 10, 2021, 09:56 »

I simulated the electron mobility of 1 monolayer of MoS2, and I obtained results. Now I want to simulate the same thing adding a 2 nm thick SiO2 as support under MoS2 system.
When I start with simulation, the calculation stops after few minutes. I already tried to change pseudopotential and basis set, but it is still not working.
How can i solve the problem?
Another question is:
Is the limitation of mobility by photons included in the simulation?

4

General Questions and Answers / IV Characteristics

« on: March 17, 2021, 10:38 »

I should simulate the IV Characteristics of a diode. I need to use device configuration. I found that if I use my workstation, this alculation requires so much time, so I cnnot set this type of calculation in loca. I tried to generate an input file for QuantumEspresso, but it does not support the device configuration. Is there other way to use QuantumEspresso for this type of simulation? If it is not possible, how can I conduct this simulation with a reduced computational effort?