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Register a new userEvaluation of Born and local effective charges in unoriented materials from vibrational spectra
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We present an application of the Lorentz model in which fits to vibrational spectra or a Kramers Kronig analysis are employed along with several useful formalisms to quantify microscopic charge in unoriented (powdered) materials. The conditions under which these techniques can be employed are discussed, and we analyze the vibrational response of a layered transition metal dichalcogenide and its nanoscale analog to illustrate the utility of this approach.
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In insulators, Born effective charges describe the electrical polarization induced by the displacement of individual atomic sublattices. Such a physical property is at first sight irrelevant for metals and doped semiconductors, where the macroscopic polarization is ill-defined. Here we show that, in clean conductors, going beyond the adiabatic approximation results in nonadiabatic Born effective charges that are well defined in the low-frequency limit. In addition, we find that the sublattice sum of the nonadiabatic Born effective charges does not vanish as it does in the insulating case, but instead is proportional to the Drude weight. We demonstrate these formal results with density functional perturbation theory calculations of Al, and electron-doped SnS$_2$ and SrTiO$_3$.
Since the first realization of reversible charge doping in graphene via field-effect devices, it has become evident how the induction a gap could further enhance its potential for technological applications. Here we show that the gap opening due to a sublattice symmetry breaking has also a profound impact on the polar response of graphene. By combining ab-initio calculations and analytical modelling we show that for realistic band-gap values ($Deltalesssim 0.5$ eV) the piezoelectric coefficient and the Born effective charge of graphene attain a giant value, independent on the gap. In particular the piezoelectric coefficient per layer of gapped mono- and bilayer graphene is three times larger than that of a large-gap full polar insulator as hexagonal Boron Nitride (h-BN) monolayer, and 30% larger than that of a polar semiconductor as MoS$_2$. This surprising result indicates that piezoelectric acoustic-phonons scattering can be relevant to model charge transport and charge-carrier relaxation in gated bilayer graphene. The independence of the piezoelectric coefficient and of the Born effective charge on the gap value follows from the connection between the polar response and the valley Chern number of gapped Dirac electrons, made possible by the effective gauge-field description of the electron-lattice/strain coupling in these systems. In the small gap limit, where the adiabatic ab-initio approximation fails, we implement analytically the calculation of the dynamical effective charge, and we establish a universal relation between the complex effective charge and the so-called Fano profile of the phonon optical peak. Our results provide a general theoretical framework to understand and compute the polar response in narrow-gap semiconductors, but may also be relevant for the contribution of piezoelectric scattering to the transport properties in Dirac-like systems.
{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.
A composite conductive material, which consists of fibers of a high conductivity in a matrix of low conductivity, is discussed. The effective conductivity of the system considered is calculated in Clausius-Mossotti approximation. Obtained relationships can be used to calculate the conductivity of a matrix, using experimentally measured parameters. Electric fields in the matrix and the inclusions are calculated. It is shown that the field in a low-conductivity matrix can be much higher than the external applied one.
With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials. Theoretical XANES spectra are obtained by solving the Bethe-Salpeter equation of many-body perturbation theory, including excitonic effects through the correlated motion of core-hole and excited electron. We show that accounting for zero-point motion is important for the interpretation and understanding of the measured X-ray absorption fine structure in both materials, in particular for describing the $sigma^*$-peak structure.
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