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General Questions and Answers / 1T-TaS2 (reconstructed) CDW Band structure
« 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.
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.