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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Journal ArticleDOI
Spectral signatures and molecular origin of acid dissociation intermediates.
TL;DR: Cryogenic mixtures of water and hydrogen fluoride are used and it is demonstrated that the broadening is mainly inhomogeneous, reflecting the fact that the topology of the first solvation shell determines the local degree of ionization and the shared-proton asymmetric stretching frequency within H2O x HF complexes.
Journal ArticleDOI
Stabilizing hidden room-temperature ferroelectricity via a metastable atomic distortion pattern.
Jeong Rae Kim,Jinhyuk Jang,Kyoung June Go,Se Young Park,Se Young Park,Chang Jae Roh,John Bonini,Jinkwon Kim,Han Gyeol Lee,Karin M. Rabe,Jong Seok Lee,Si-Young Choi,Tae Won Noh,Daesu Lee,Daesu Lee +14 more
TL;DR: It is reported that a designed metastable pattern of octahedral rotation leads to robust room-temperature ferroelectricity in CaTiO3, which is otherwise nonpolar down to 0 K.
Journal ArticleDOI
Phase transitions and ferroelasticity–multiferroicity in bulk and two-dimensional silver and copper monohalides
TL;DR: In this article, the transition barrier between the non-polar rock-salt phase and the polar zinc blende phase was shown to be relatively low, i.e., coupled ferroelasticity and ferroelectricity with large polarizations and relatively low switching barriers under ambient conditions.
Journal ArticleDOI
Two-Dimensional Multifunctional Metal-Organic Frameworks with Simultaneous Ferro-/Ferrimagnetism and Vertical Ferroelectricity
TL;DR: This work highlights the potential of 2D organometallic frameworks such as K3M2[PcMO8] as a versatile platform for designing multifunctional materials with simultaneous ferro-/ferrimagnetism and vertical ferroelectricity.
Journal ArticleDOI
First-principles calculations for insulators at constant polarization.
Oswaldo Diéguez,David Vanderbilt +1 more
TL;DR: An exact formalism for performing first-principles calculations for insulators at fixed electric polarization is developed, finding 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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