Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe$_2$

Details Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe$_2$ Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe$_2$

2009-10-06

arxiv.org/abs/0910.0956v1

Physics

Condensed Matter

Materials Science

4 pages 5 figures

Scientific paper

We investigate the charge density wave (CDW) instability in single and double layers, as well as in the bulk 2H-NbSe$_{2}$. We demonstrate that the density functional theory correctly describes the metallic CDW state in the bulk 2H-NbSe$_{2}$. We predict that both mono- and bilayer NbSe$_{2}$ undergo a CDW instability. However, while in the bulk the instability occurs at a momentum $\mathbf{q}_{CDW}\approx{2/3}\mathbf{\Gamma M}$, in free-standing layers it occurs at $\mathbf{q}_{CDW}\approx{1/2}\mathbf{\Gamma M}$. Furthermore, while in the bulk the CDW leads to a metallic state, in a monolayer the ground state becomes semimetallic, in agreement with recent experimental data. We elucidate the key role that an enhancement of the electron-phonon matrix element at $\mathbf{q}\approx\mathbf{q}_{CDW}$ plays in forming the CDW ground state.

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