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
Citations
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Journal ArticleDOI
Microstructure and Nanoscale Piezoelectric/Ferroelectric Properties in La2Ti2O7 Thin Films Grown on (110)‐Oriented Doped Nb:SrTiO3 Substrates
Zhenmian Shao,Sébastien Saitzek,Sébastien Saitzek,Sébastien Saitzek,Pascal Roussel,Anthony Ferri,Anthony Ferri,Anthony Ferri,E. Bruyer,E. Bruyer,E. Bruyer,Adlane Sayede,Adlane Sayede,Adlane Sayede,Mohamed Rguiti,Mohamed Rguiti,Olivier Mentré,Olivier Mentré,Olivier Mentré,Rachel Desfeux,Rachel Desfeux,Rachel Desfeux +21 more
TL;DR: In this paper, high-resolution X-ray diffraction (HR-XRD) was used to analyze oriented La2Ti2O7 (LTO) thin films with monoclinic perovskite-layer structure.
Journal ArticleDOI
Prediction of two-dimensional ferromagnetic ferroelectric VOF2 monolayer.
TL;DR: In this article, a two-dimensional multiferroic material, VOF2 monolayer, was predicted to possess intrinsic ferroelectric and ferromagnetic properties, which is a good candidate and starting point for the further pursuit of more 2D materials with high-performance magnetoelectricity.
Journal ArticleDOI
High-order density-matrix perturbation theory
Michele Lazzeri,Francesco Mauri +1 more
TL;DR: In this article, a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory, is presented, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions.
Journal ArticleDOI
Origin of Ferrimagnetism and Ferroelectricity in Room-Temperature Multiferroic ϵ − Fe 2 O 3
Ke Xu,Ke Xu,Ke Xu,Junsheng Feng,Junsheng Feng,Junsheng Feng,Z. P. Liu,Hongjun Xiang,Hongjun Xiang +8 more
TL;DR: In this article, it was shown that the compound's ferrimagnetism arises from strong spin frustration, and that a low-energy transition state is responsible for switchable ferroelectricity.
Journal ArticleDOI
Ni-doped SrBi2Nb2O9 – Perovskite oxides with reduced band gap and stable ferroelectricity for photovoltaic applications
TL;DR: In this paper, Ni-doped SrBi 2 Nb 2 O 9 (Sr 1- x Bi 2+ x Nb2- x Ni x O 9- x, or SBNN) ceramics were successfully fabricated by using a solid state reaction method, and their band gaps were determined by UV-vis-NIR absorption spectrum.
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