Messages

1

General Questions and Answers / Re: SQS Alloy

« on: May 20, 2021, 22:57 »

Thank you so much for quick and great answer

2

General Questions and Answers / SQS Alloy

« on: May 16, 2021, 20:11 »

Hello,

Can you help me to use SQS alloy in the builder? Is there any guide to know the parameter that is used to create alloy? Also, How do I know the latest result is the best structure? What is the meaning of corelation function error? Does it need to be close to zero? Thank you.

3

General Questions and Answers / Re: VNL - effective mass

« on: November 27, 2016, 00:16 »

As you exlained in detail, I checked primitive and recipocal vectors in VNL and they are same as you mentioned in the paper. Therefore I am attaching a screenshot. When I put [0.5,0,0] in direction part in effective mass analysis will it be OK and correct?

Thanks in advance

4

General Questions and Answers / Re: VNL - effective mass

« on: November 26, 2016, 15:42 »

Thank you for your reply. I mean that to calculate effective mass in ATK you define point first and then define direction. I am asking second part. My unit cell is orthorhombic and if i want to calculate effective mass for electron I need to be defined a direction in cartesian or fractional. I hope i made it clear.

5

General Questions and Answers / Re: VNL - effective mass

« on: November 26, 2016, 10:46 »

I want to calculate electron and hole effective mass. My VBM and CBM is at Gamma point. The direction is from Gamma point to X point. I confussed about direction in VNL. The Gamma point [0,0,0] and X point [0.5,0,0} are in fractional coordinates. According to this what will be direction in ATK? Can you clarify please?

Thanks

6

General Questions and Answers / Re: Thermoelectric properties for bulk fcc

« on: July 9, 2016, 14:06 »

Is there any quick tutorial for creating a device from bulk BN?