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{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 $D+4$AA$ $, with a screening factor of 2 for the inner electric field. The medium principal component $Z_y^*$ 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 $Z_z^*$ exhibits a clear chirality dependence (but nearly $D$-independent), suggesting a powerful way to characterize the diameter and chirality of a BN-NT.
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we
A degenerate perturbation $kcdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. T
Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. Its well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects in N-doped c
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of inversion
The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus makes the