Author:
Yuk Simuck F.,Pitike Krishna Chaitanya,Nakhmanson Serge M.,Eisenbach Markus,Li Ying Wai,Cooper Valentino R.
Abstract
Abstract
Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO
3
bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes.
Publisher
Springer Science and Business Media LLC
Reference91 articles.
1. Jaffe, B., Roth, R. & Marzullo, S. Piezoelectric Properties of Lead Zirconate-Lead Titanate Solid-Solution Ceramics. J. Appl. Phys. 25, 809–810 (1954).
2. Jaffe, B., Roth, R. & Marzullo, S. Properties of piezoelectric ceramics in the solid-solution series lead titanate-lead zirconate-lead oxide: tin oxide and lead titanate-lead hafnate. J. Res. Nat. Bur. Stand. 55, 239–254 (1955).
3. Ouchi, H., Nagano, K. & Hayakawa, S. Piezoelectric properties of Pb(Mg1/3Nb2/3)O3—PbTiO3—PbZrO3 solid solution ceramics. J. Am. Ceram. Soc. 48, 630–635 (1965).
4. Ramesh, R. Thin Film Ferroelectric Materials and Devices (Springer, 2013).
5. Scott, J. F. Ferroelectric Memories (Springer, 2013).
Cited by
68 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献