QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Tufan on March 31, 2017, 00:06

Title: Longitudinal and transverse directions for effective mass in MoS2
Post by: Tufan on March 31, 2017, 00:06

What should be the longitudinal and transverse directions for effective mass in MoS2 if I get the CBmin at K (0.3333, 0.3333, 0) for monolayer.

Title: Re: Longitudinal and transverse directions for effective mass in MoS2
Post by: Jess Wellendorff on March 31, 2017, 09:57

Is this a technical question or a scientific one? That is, did you already study the extensive literature on the subject and now need help setting up the ATK calculations?

Title: Re: Longitudinal and transverse directions for effective mass in MoS2
Post by: Tufan on March 31, 2017, 14:29

Can you please suggest any literature for selection of effective mass directions for hexagonal 2d materials?

Title: Re: Longitudinal and transverse directions for effective mass in MoS2
Post by: Petr Khomyakov on March 31, 2017, 18:15

This is the paper where you can find the symmetry k-points and lines for the Brillouin zone of all the 14 Bravais lattices, see  Computational Materials Science 49 (2010) 299–312. The effective masses are usually calculated at the symmetry k-points along the symmetry lines.

Title: Re: Longitudinal and transverse directions for effective mass in MoS2
Post by: Tufan on April 5, 2017, 11:28

Ok. Thank you so much.