Biomedical subjects

David Vanderbilt

Publications and source records attributed to David Vanderbilt.

7 recordsLinked to original sources

PubMed2006

Wannier-based definition of layer polarizations in perovskite superlattices.

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B 56, 12 847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered insulators, this approach can be adapted to provide a natural definition of the local polarization associated with each layer, based on the locations of the nuclear charges and one-dimensional Wannier centers comprising each layer. Here, we use this approach to compute and analyze layer polarizations of ferroelectric perovskite superlattices, including changes in layer polarizations induced by sublattice displacements (i.e., layer-decomposed Born effective charges) and local symmetry breaking at the interfaces. The method provides a powerful tool for analyzing the polarization-related properties of complex layered oxide systems.

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PubMed2006

Importance of second-order piezoelectric effects in zinc-blende semiconductors.

We show that the piezoelectric effect that describes the emergence of an electric field in response to a crystal deformation in III-V semiconductors such as GaAs and InAs has strong contributions from second-order effects that have been neglected so far. We calculate the second-order piezoelectric tensors using density-functional theory and obtain the piezoelectric field for [111]-oriented In(x)Ga(1-x)As quantum wells of realistic dimensions and concentration x. We find that the linear and the quadratic piezoelectric coefficients have the opposite effect on the field, and for large strains (large In concentration) the quadratic terms even dominate. Thus, the piezoelectric field turns out to be a rare example of a physical quantity for which the first-order and second-order contributions are of comparable magnitude.

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PubMed2006

First-principles calculations for insulators at constant polarization.

We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [Phys. Rev. B 66, 104108 (2002)], who designed an approximate method to tackle the same problem, such an approach allows one to map out the energy landscape as a function of polarization, providing a powerful tool for the theoretical investigation of polar materials. We apply our method to a system in which the ionic contribution to the polarization dominates (a broken-inversion-symmetry perovskite), one in which this is not the case (a III-V semiconductor), and one in which an additional degree of freedom plays an important role (a ferroelectric phase of KNO3). We find that while the SRV method gives rather accurate results in the first case, the present approach provides important improvements to the physical description in the latter cases.

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PubMed2005

Orbital magnetization in periodic insulators.

Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation of bulklike Wannier functions in the interior, and an unexpected one arising from net currents carried by Wannier functions near the surface. Each contribution can be expressed as a bulk property in terms of Bloch functions in a gauge-invariant way. Our expression is verified by comparing numerical tight-binding calculations for finite and periodic samples.

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PubMed2005

Orbital magnetization in extended systems.

While the orbital magnetic dipole moment of any finite sample is well-defined, it becomes ill-defined in the thermodynamic limit as a result of the unboundedness of the position operator. Effects due to surface currents and to bulk magnetization are not easily disentangled. The corresponding electrical problem, where surface charges and bulk polarization appear as entangled, was solved about a decade ago by the modern theory of polarization, based on a Berry phase. We follow a similar path here, making progress toward a bulk expression for the orbital magnetization in an insulator represented by a lattice-periodic Hamiltonian with broken time-reversal symmetry. We therefore limit ourselves to the case where the macroscopic (i.e. cell-averaged) magnetic field vanishes. We derive an expression for the contribution to the magnetization arising from the circulating currents internal to the bulk Wannier functions, and then transform to obtain a Brillouin zone integral involving the occupied Bloch orbitals. A version suitable for practical implementation in discretized reciprocal space is also derived, and the gauge invariance of both versions is explicitly shown. However, tests on a tight-binding model indicate the presence of additional edge currents, and it remains to be determined whether these can be related to the bulk band structure.

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PubMed2002

First-principles approach to insulators in finite electric fields.

We describe a method for computing the response of an insulator to a static, homogeneous electric field. It consists of iteratively minimizing an electric enthalpy functional expressed in terms of occupied Bloch-like states on a uniform grid of k points. The functional has equivalent local minima below a critical field E(c) that depends inversely on the density of k points; the disappearance of the minima at E(c) signals the onset of Zener breakdown. We illustrate the procedure by computing the piezoelectric and nonlinear dielectric susceptibility tensors of III-V semiconductors.

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PubMed2002

First-principles study of the temperature-pressure phase diagram of BaTiO3.

We investigate the temperature-pressure phase diagram of BaTiO3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when the zero-point fluctuations are included in the calculations, all the polar (tetragonal, orthorhombic, and rhombohedral) phases of BaTiO3 survive down to 0 K, while only the rhombohedral phase does otherwise. This behavior results from a practical equivalence between thermal and quantum fluctuations. Our work confirms the essential correctness of the phase diagram proposed by Ishidate et al. [Phys. Rev. Lett. 78, 2397 (1997)]].

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