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
Citations
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High Bipolar Conductivity and Robust In-Plane Spontaneous Electric Polarization in Selenene
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SCDM-k
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TL;DR: In this article, the authors generalized the selected columns of the SCDM method to KohnSham density functional theory calculations with k-point sampling of the Brillouin zone, which is needed for more general electronic structure calculations for solids.
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Electronic effects in the IR spectrum of water under confinement.
TL;DR: This study allows for the identification of important electronic effects, contributing to IR signals, that are not included in simulations based on empirical force fields, and cannot be extracted from the analysis of vibrational density of states.
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