QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nimadjavid on June 16, 2016, 08:40

Title: 1T-TaS2 (reconstructed) CDW Band structure
Post by: nimadjavid on June 16, 2016, 08:40

Hi ,
I'm trying to calculate the band structure of CDW 1T-TaS2 monolayer . I need a help to figure out how to use builder.
I choose MoS2 from the data base and I remove the extra layers. Then I replace the Mo with a Ta atom and repeat the structure to build the unit cell. But when I calculate the band structure it is not correct. The band are flat. I think it gives me one eigen-value for each K. I think builder doesn't consider my lattice as a periodic lattice. Can anybody guide me how we define the lattice vectors (in this case sqrt(13)*sqrt(13) ) . How can I define the periodicity direction and vectors?!  for example my lattice vectors are (3.5,sqrt(3)/2)*a0 and (1,2*sqrt(3))*a0 which a0 in the normal lattice vector. a0 = Ta-Ta bond length.

Title: Re: 1T-TaS2 (reconstructed) CDW Band structure
Post by: Jess Wellendorff on June 20, 2016, 08:54

Could you attach a script with the structure you have built and the calculations you are running? Also, it would be helpful with a description of the "CDW aT-TaS2 monolayer", never heard of it before...