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Based on first-principles calculations, we predict Bi2TeI, a stoichiometric compound synthesized, to be a weak topological insulator (TI) in layered subvalent bismuth telluroiodides. Within a bulk energy gap of 80 meV, two Dirac-cone-like topological surface states exist on the side surface perpendicular to BiTeI layer plane. These Dirac cones are relatively isotropic due to the strong inter-layer coupling, distinguished from those of previously reported weak TI candidates. Moreover, with chemically stable cladding layers, the BiTeI-Bi2-BiTeI sandwiched structure is a robust quantum spin Hall system, which can be obtained by simply cleaving the bulk Bi2TeI.
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could have cert
Using time-dependent density-functional theory we calculate from first principles the rate of energy transfer from a moving proton or antiproton to the electrons of an insulating material, LiF. The behavior of the electronic stopping power versus pro
Electronic, magnetic, and transport properties of the antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure, promising for the AFM spintronics, are studied from first principles using the Vienna ab-initio simulation package. We investigate t
The standard boundary state of a topological insulator in 3+1 dimensions has gapless charged fermions. We present model systems that reproduce this standard gapless boundary state in one phase, but also have gapped phases with topological order. Our
We propose, on the basis of our first principles density functional based calculations, a new isomer of graphane, in which the C-H bonds of a hexagon alternate in 3-up, 3-down fashion on either side of the sheet. This 2D puckered structure called sti