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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Resonance-enhanced optical nonlinearity in the Weyl semimetal TaAs
Shreyas Patankar,Shreyas Patankar,Liang Wu,Liang Wu,Liang Wu,Baozhu Lu,Manita Rai,Jason Tran,Takahiro Morimoto,Daniel E. Parker,Adolfo G. Grushin,Adolfo G. Grushin,Nityan Nair,James Analytis,James Analytis,Johnathan Moore,Johnathan Moore,Joseph Orenstein,Joseph Orenstein,Darius H. Torchinsky +19 more
TL;DR: Patankar et al. as discussed by the authors presented measurements of the SHG spectrum of TaAs, revealing that the response at 1.5 eV corresponds to the high energy tail of a resonance at 0.7 eV, at which point the second harmonic conductivity is approximately 200 times larger than seen in the standard candle nonlinear crystal, GaAs.
Journal ArticleDOI
First-principles calculation of the infrared spectrum of hematite
TL;DR: In this paper, the theoretical infrared spectrum of lizardite [Mg3Si2O5(OH)4] was computed using first-principles quantum mechanical calculations.
Journal ArticleDOI
Monolayer AgBiP2Se6: an atomically thin ferroelectric semiconductor with out-plane polarization
TL;DR: The monolayer AgBiP2Se6 is proposed as a visible-light photocatalyst for water-splitting as the out-plane polarization could enhance the electron-hole separation and offer a new way to overcome the critical thickness limitation of nanoscale ferroelectrics.
Journal ArticleDOI
The multiferroic phase of DyFeO 3 : an ab initio study
TL;DR: In this article, the role of 4f electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO3 was investigated. And the results indicated that the interaction between the f and d sublattices might be used to tailor the ferro electric and magnetic properties of multiferroic compounds.
Journal ArticleDOI
Large ferroelectric polarization in the new double perovskite NaLaMnWO$_{6}$ induced by non-polar instabilities
TL;DR: In this paper, density functional theory calculations and group theoretical analysis were performed on a double perovskite and two distortion modes were found dominant, which correspond to MnO${6}$ and WO$$6} octahedron \textit{tilt} modes.
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