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
Polarization-induced Zener tunnel diodes in GaN/InGaN/GaN heterojunctions
Xiaodong Yan,Wenjun Li,S. M. Islam,Kasra Pourang,Huili Xing,Huili Xing,Patrick Fay,Debdeep Jena,Debdeep Jena +8 more
TL;DR: In this article, the reverse bias interband Zener tunneling current is found to be weakly temperature dependent, as opposed to the strongly temperature-dependent forward bias current, which indicates tunneling as the primary reverse bias current transport mechanism.
Journal ArticleDOI
Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations
TL;DR: Tests on isolated molecules and water dimers, show that the molecular electrostatic potentials generated by such a Wannier-function based approach are in excellent agreement with the density functional-based calculations.
Journal ArticleDOI
Dipole scattering in polarization induced III–V nitride two-dimensional electron gases
TL;DR: In this paper, it was shown that the mobility of electrons in the two-dimensional electron gas formed in highly polar heterostructures is intrinsically limited by scattering from such dipoles.
Journal ArticleDOI
Proper Ferroelectricity in the Dion−Jacobson Material CsBi2Ti2NbO10: Experiment and Theory
Emma E. McCabe,Eric Bousquet,Christopher P. J. Stockdale,Charles A. Deacon,T. Thao Tran,P. Shiv Halasyamani,Martin C. Stennett,Neil C. Hyatt +7 more
TL;DR: In this paper, the synthesis, characterization, and computational investigation of a new ferroelectric, CsBi2Ti2NbO10, an n = 3 member of the Dion-Jacobson (DJ) family was reported.
Journal ArticleDOI
Far- and mid-infrared of crystalline 2,2'-bithiophene: ab initio analysis and comparison with infrared response.
TL;DR: The relative good agreement between the calculated and experimental infrared spectra allows us to assign the origin of the main features of the experimental spectra, which is of particular interest in the far-infrared domain.
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