Quasiparticle electronic structure of bulk and slab Bi$_{2}$Se$_{3}$ and Bi$_{2}$Te$_{3}$
ORAL
Abstract
We present ab initio calculations of the quasiparticle electronic band structure of three-dimensional topological insulator materials Bi$_{2}$Se$_{3}$ and Bi$_{2}$Te$_{3}$. The mean-field DFT calculation is performed with fully relativistic pseudopotentials, generating spinor wavefunctions in a plane-wave basis. Quasiparticle properties are computed with a one-shot ab initio GW calculation. We use both bulk and slab forms of the materials to better understand the quasiparticle band gaps and Fermi velocities of the topological surface states of these materials.
*This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility and the NSF through XSEDE resources at NICS.
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