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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Journal ArticleDOI
Coexistence of magnetic and electric orderings in a divalent Cr2+-based multiaxial molecular ferroelectric.
Yong Ai,Rong Sun,Yu-Ling Zeng,Jun-Chao Liu,Yuan-Yuan Tang,Bing-Wu Wang,Zhe-Ming Wang,Song Gao,Ren-Gen Xiong +8 more
TL;DR: An organic–inorganic hybrid perovskite trimethylchloromethylammonium chromium chloride (TMCM–CrCl3) is reported, showing the coexistence of magnetic and electric orderings and is the first experimentally confirmed divalent Cr2+-based multiferroic material as far as the authors know.
Journal ArticleDOI
Topological and nontopological features of generalized Su-Schrieffer-Heeger models
TL;DR: In this article, the authors studied the Su-Schrieffer-Heeger Hamiltonian at half filling for an even number of sites and showed that the ground-state phase diagram depends sensitively on the symmetry of the model.
Journal ArticleDOI
Anisotropic epitaxial stabilization of a low-symmetry ferroelectric with enhanced electromechanical response.
Oliver Paull,Changsong Xu,Xuan Cheng,Yangyang Zhang,Bin Xu,Bin Xu,Kyle P. Kelley,Alex de Marco,Rama K. Vasudevan,Laurent Bellaiche,Valanoor Nagarajan,Daniel Sando +11 more
TL;DR: In this article, the authors used epitaxial strain and orientation engineering in tandem-anisotropic epitaxy to craft a low-symmetry phase of BiFeO3 that acts as a structural bridge between the rhombohedral-like and tetragonal-like polymorphs.
Book ChapterDOI
Modeling the Physics and Chemistry of Interfaces in Nanodielectrics
TL;DR: In this paper, a review of recent work performed using ab initio density functional theory (DFT) aimed at interfacial properties pertinent to dielectrics applications is presented, with an overview of the predictive power of modern DFT computations, and specific applications of these methods that could provide insights into the role played by interface chemistry at the atomic level.
Journal ArticleDOI
Negative piezoelectric response of van der Waals layered bismuth tellurohalides
TL;DR: In this paper, a negative piezoelectric response was found in several van der Waals bonded materials, among them the polar BiTe$X$ ($X$=I, Cl, Br) compounds studied here.
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