Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

被引：69

作者：

Yuk, Simuck F. ^{[1
]}

Pitike, Krishna Chaitanya ^{[2
,3
]}

Nakhmanson, Serge M. ^{[2
,3
]}

Eisenbach, Markus ^{[4
]}

Li, Ying Wai ^{[4
]}

Cooper, Valentino R. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA

[2] Univ Connecticut, Dept Mat Sci & Engn, Storrs, CT 06269 USA

[3] Univ Connecticut, Inst Mat Sci, Storrs, CT 06269 USA

[4] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA

来源：

SCIENTIFIC REPORTS | 2017年 / 7卷

基金：

美国国家科学基金会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; PHASE-TRANSITIONS; X-RAY; PIEZOELECTRIC CERAMICS; NEUTRON-DIFFRACTION; GROUND-STATE; BATIO3; BEHAVIOR; POLARIZATION;

D O I：

10.1038/srep43482

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页数：9

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