Cubic and tetragonal perovskites from the random phase approximation

Author(s)
Fanhao Jia, Georg Kresse, Cesare Franchini, Peitao Liu, Jian Wang, Alessandro Stroppa, Wei Ren
Abstract

Evaluating many-body correlation effects beyond the commonly applied local or semilocal density functionals has received tremendous attention over the past few years. Using the random phase approximation to describe the correlation energy combined with the exact exchange energy, we have investigated 20 cubic ABO(3)-type perovskites and three prototypical ferroelectric (tetragonal) perovskites. A quantitative analysis and comparison of the performance of various local and semilocal exchange-correlation functionals shows that the inclusion of dynamical correlation effects allows for an excellent account of the structure and energetics of complex ABO(3)-type oxides.

Organisation(s)
Computational Materials Physics
Journal
Physical Review Materials
Volume
3
No. of pages
7
ISSN
2475-9953
DOI
https://doi.org/10.1103/PhysRevMaterials.3.103801
Publication date
10-2019
Publication status
Published
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics
Keywords
EXCHANGE-CORRELATION ENERGY, POWDER PROFILE REFINEMENT, RELATIVE STABILITY, ELECTRON-GAS, DENSITY, 1ST-PRINCIPLES, POLARIZATION, FUNCTIONALS, TRANSITIONS, TITANATE
Portal url
https://ucris.univie.ac.at/portal/en/publications/cubic-and-tetragonal-perovskites-from-the-random-phase-approximation(e51da617-7aaf-4780-9939-1dd68a84a8bd).html