Static dielectric response and Born effective charge of BN nanotubes from {\it ab initio} finite electric field calculations

Abstract

{\it Ab initio} investigations of the full static dielectric response and Born effective charge of BN nanotubes (BN-NTs) have been performed for the first time using finite electric field method. It is found that the ionic contribution to the static dielectric response of BN-NTs is substantial and also that a pronounced chirality-dependent oscillation is superimposed on the otherwise linear relation between the longitudinal electric polarizability and the tube diameter ($D$), as for a thin dielectric cylinderical shell. In contrast, the transverse dielectric response of the BN-NTs resemble the behavior of a thin (non-ideal) conducting cylindrical shell of a diameter of $D+4$Ã , with a screening factor of 2 for the inner electric field. The medium principal component $Z_y^{\ast }$ of the Born effective charge corresponding to the transverse atomic displacement tangential to the BN-NT surface, has a pronounced $D$-dependence (but independent of chirality), while the large longitudinal component $Z_z^{\ast }$ exhibits a clear chirality dependence (but nearly $D$-independent), suggesting a powerful way to characterize the diameter and chirality of a BN-NT.

submitted to PRB