Journal ArticleDOI
Theory of polarization of crystalline solids
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TLDR
It is shown that physically $\ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions.Abstract:
We consider the change in polarization \ensuremath{\Delta}P which occurs upon making an adiabatic change in the Kohn-Sham Hamiltonian of the solid. A simple expression for \ensuremath{\Delta}P is derived in terms of the valence-band wave functions of the initial and final Hamiltonians. We show that physically \ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions. The formulation is successfully applied to compute the piezoelectric tensor of GaAs in a first-principles pseudopotential calculation.read more
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Journal ArticleDOI
Electromechanical phenomena in semiconductor nanostructures
TL;DR: A review of the recent developments in the field of nanostructures and some of the still open questions can be found in this paper, where the authors focus on the effects of nonlinear piezoelectric and pyroelectric effects in semiconductors.
Journal ArticleDOI
Thermal transport for many-body tight-binding models
Indranil Paul,Gabriel Kotliar +1 more
TL;DR: In this article, the authors discuss the approximate nature of the charge current and the thermal current obtained by Peierls substitution, which is also identical to the equation of motion technique and propose a criteria for finding an optimum Wannier basis where the difference between the exact current and approximate one is minimum.
Journal ArticleDOI
Noncommutative geometry and non-Abelian Berry phase in the wave-packet dynamics of Bloch electrons
Ryuichi Shindou,Ken-Ichiro Imura +1 more
TL;DR: In this paper, the adiabatic motion of a wave packet of Bloch functions was studied under a perturbation varying slowly and incommensurately to the lattice structure.
Journal ArticleDOI
Helical Hinge Majorana Modes in Iron-Based Superconductors.
TL;DR: In this paper, an explicit minimal model of an iron-based superconductor with band inversion at the Z point and nontopological bulk s-± pairing was constructed, and it was shown that the model supports 1D helical Majorana modes localized at the hinges between (001) and (100) or (010) surfaces.
Journal ArticleDOI
Second Harmonic Generation Susceptibilities from Symmetry Adapted Wannier Functions.
TL;DR: A first principles approach to the orbital level origin of second harmonic generation (SHG) where the contributions from individual orbitals or atoms can be evaluated via symmetry adapted Wannier functions without semiempirical parameters is reported.
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