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Problem 1

Consider a tight-binding model of a 1D nanowire:

${\hat {H}}=\sum _{m}\cos \left(2\pi m{\frac {5}{3}}\right)|m\rangle \langle m|+t\sum _{m}{\frac {1}{2}}\left(|m\rangle \langle m+1|+|m\rangle \langle m-1|\right)$,

The integer $m$ is indexing sites at which the atoms are located. The distance between two sites defined the lattice spacing $a$, while the nearest neighbor hopping $t$ sets the unit of energy. The ket $|m\rangle$ is quantum state of an electron on atom $m$, so that $\langle x|m\rangle =\psi (x-m)$ is the corresponding wave function in coordinate representation (or single "orbital" per site) which decays fast away from the position of an atom $m$.

(a) What is the periodicity of the Hamiltonian? That is, after how many atoms the chain starts to repeat itself. This atoms define the unit cell of the wire whose periodic repetition in both direction

(b) Use Bloch theorem to reduce the eigenvalue problem of an infinite matrix $\mathbf {H}$, obtained by representing the Hamiltonian in the basis of orbitals $|m\rangle$, to diagonalization of a small matrix [whose size $n$ is equal to the periodicity of the Hamiltonian found in (a)].

(c) The $n\times n$ matrix in (b) will depended on the Bloch wave vector $k$. Compute and plot $n$ bands as a function of Bloch wave vector $k$ throughout the first Brillouin zone (this task will have to be carried our numerically).

Problem 2

A nanowire consists of 1000 atoms described by a 1D tight-binding Hamiltonian:

${\hat {H}}=\sum _{m}\varepsilon _{m}|m\rangle \langle m|+t\sum _{m}{\frac {1}{2}}\left(|m\rangle \langle m+1|+|m\rangle \langle m-1|\right)$.

(a) Compute numerically the density (DOS) of states for this wire assuming periodic boundary conditions and $\varepsilon _{m}=0$. In numerical calculations use $t=1$ as the unit of energy. How does DOS change if you increase the number of atoms from 1000 to 5000?

(b) Replacement of the original atom in the middle of the chain by an impurity atom can be modeled by using $\varepsilon _{5}00=5t$. Compute (DOS) for this case and comment on differences between (a) and (b). What is the highest eigenenergy in (a) vs. (b)?