QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: 395235863 on July 4, 2016, 10:54

Title: How to convert meV to THz in phonon band structure?
Post by: 395235863 on July 4, 2016, 10:54

When I get the phonon band structure,Y-axis is meV. How to convert to THz?

E=(h/2pi)*w?

Thank you very much!

Title: Re: How to convert meV to THz in phonon band structure?
Post by: Anders Blom on July 4, 2016, 11:10

1 meV= 0.24180 THz
You can always plot the data yourself in Python and change the axis unit.

Title: Re: How to convert meV to THz in phonon band structure?
Post by: 395235863 on July 4, 2016, 11:15

When I get the phonon band structure?How to know a specific line own to which mode and to which atom ?Thanks !

Title: Re: How to convert meV to THz in phonon band structure?
Post by: Anders Blom on July 4, 2016, 11:19

That's not how it works... a band structure does not belong to a particular atom...

Title: Re: How to convert meV to THz in phonon band structure?
Post by: 395235863 on July 4, 2016, 11:26

Can we know a specific line in phonon band structure own to which mode ?

Title: Re: How to convert meV to THz in phonon band structure?
Post by: Anders Blom on July 4, 2016, 11:48

A mode is more a point on the line than the line itself, although sometimes one speaks of modes as lines. If you want to know what kind of vibration corresponds to a particular mode (in-plane, acoustic/optical) see http://quantumwise.com/publications/tutorials/item/847-calculate-and-visualize-vibrational-modes.