Journal ArticleDOI
Theory of polarization of crystalline solids
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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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Flexible Composite Energy Harvesters from Ferroelectric A2MX4-Type Hybrid Halogenometallates
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TL;DR: Two new molecular organic-inorganic hybrid halogenometallates [BnNMe2R]CdBr4 (Bn = benzyl; 1: R = Me; 2: n-Pr) have been synthesized and found to crystallize in the acentric crystal systems sui...
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Charge fluctuations and electron–phonon coupling in organic charge-transfer salts with neutral–ionic and Peierls transitions
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All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT
Honghui Shang,Nathaniel Raimbault,Patrick Rinke,Matthias Scheffler,Mariana Rossi,Christian Carbogno +5 more
TL;DR: In this paper, a real-space perturbation theory (PT) is proposed for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and Raman intensities.
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Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces.
TL;DR: In this article, the pH dependence of the Helmholtz capacitance at electrified rutile TiO2(110) and NaCl electrolyte interfaces was investigated. And it was found that, because of competing forces from surface adsorption and from the electric double layer, water molecules have a stronger structural fluctuation at high pH, and this leads to a much larger capacitance.
Journal ArticleDOI
Reversible out-of-plane spin texture in a two-dimensional ferroelectric material for persistent spin helix
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