QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on October 10, 2018, 12:37

Title: Wigner Seitz scheme @ Phonon Calculation
Post by: Dipankar Saha on October 10, 2018, 12:37

Hi,

How the Wigner-Seitz scheme is different form the Frozen phonon calculation? Can it be applied to a cell having defects?

Please provide some references!

Best Regards_
Dipankar saha

Title: Re: Wigner Seitz scheme @ Phonon Calculation
Post by: Petr Khomyakov on October 10, 2018, 14:09

It is based on the following paper: PRL 78,  4063 (1997).

The usage and implementation details are given in our docs, https://docs.quantumwise.com/manual/Types/DynamicalMatrix/DynamicalMatrix.html#simplified-supercell-method-explained, and also see New QuantumATK Release 2017 webinar slides or video at https://docs.quantumwise.com/webinars/webinars.html.

The method is suitable for relatively-large (larger is better) supercell. So, I see no obvious reason why it should not be applicable to the structures with defects.

Title: Re: Wigner Seitz scheme @ Phonon Calculation
Post by: Dipankar Saha on October 10, 2018, 15:08

Thanks a lot!

Best_
Dipankar