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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Ruddlesden–Popper perovskite sulfides A3B2S7: A new family of ferroelectric photovoltaic materials for the visible spectrum
Hua Wang,Gaoyang Gou,Ju Li,Ju Li +3 more
TL;DR: In this article, the Ruddlesden-Popper Ca 3 Zr 2 S 7 and other derived compounds exhibit the room-temperature stable ferroelectricity, small band gaps (E g 2.2 eV ) suitable for the absorption of visible light, and large visible-light absorption exceeding that of Si.
Journal ArticleDOI
First-principles calculations of piezoelectricity and polarization rotation in Pb ( Zr 0.5 Ti 0.5 ) O 3
Zhigang Wu,Henry Krakauer +1 more
TL;DR: In this article, the authors used the linearized augmented plane wave with the local orbital extension method and 1:1 ordered PZT 50/50 supercells, constrained with tetragonal and monoclinic symmetry.
Journal ArticleDOI
Robust ferroelectricity in two-dimensional SbN and BiP
TL;DR: Two new two-dimensional (2D) ferroelectric materials SbN and BiP are discovered, both of them are stable in a phosphorene-like structure and maintain their ferroElectricity above room temperature.
Journal ArticleDOI
Absence of critical thickness in an ultrathin improper ferroelectric film
TL;DR: This work studies the ferroelectric stability and surface structural properties of an oxygen-terminated hexagonal YMnO3 ultrathin film using density functional theory to highlight that improper ferro electric ultrath in films can have rather unique properties that are distinct from those of very thin films of ordinary ferroelectrics.
Journal ArticleDOI
Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n
TL;DR: In this paper, the role of phase factors in determining the dipole moment of quasilinear polymers has been investigated, including electron correlation using methods analogous to those employed for molecular systems.
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