[Pw_forum] phonon calculations of transition metals in hexagonal phases

[Mehmet Topsakal]

Dear Uri,

see this : http://pubs.acs.org/doi/abs/10.1021/jp212558p

I think it is one of the "most extensive" first-principles study on
 MX2-Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like
Structure.

QE and VASP is used.

Maybe you can find some useful stuff here:
http://unam.bilkent.edu.tr/mt2/SIESTA-PHON/PHON/

Hope this helps


Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Fellow.
www.researchgate.net/profile/Mehmet_Topsakal/




>
>
> On Sat, Jan 11, 2014 at 10:20 AM, Uri Argaman <argamanu at post.bgu.ac.il>wrote:
>
>> does anyone knows a work on phonon calculations of  transition metals in
>> hexagonal phases with Quantum-Espresso?
>>
>> Uri Argaman
>> Ben-Gurion University
>> Israel
>>
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