Cubic and Tetragonal Perovskites from the Random Phase Approximation

ORAL

Abstract

Evaluating many body correlation effects beyond the commonly applied local or semi-local density functionals has received tremendous attention over the past few years. Using the random phase approximation (RPA) to describe the correlation energy combined with the exact exchange energy, we have investigated twenty cubic ABO3-type perovskites and three prototypical ferroelectric (tetragonal) perovskites. A quantitative analysis and comparison of the performance of various local and semi-local exchange-correlation functionals (XCFs) shows that the inclusion of dynamical correlation effects allows for an excellent account of the structure and energetics of complex ABO3-type oxides.

Presenters

  • Fanhao Jia

    Shanghai University

Authors

  • Fanhao Jia

    Shanghai University

  • Georg Kresse

    Faculty of Physics and Center for Computational Materials Sciences, Vienna university

  • Cesare Franchini

    Faculty of Physics and Center for Computational Materials Science, University of Vienna, Faculty of Physics and Center for Computational Materials Sciences, Vienna university

  • Peitao Liu

    Faculty of Physics and Center for Computational Materials Science, University of Vienna, Faculty of Physics and Center for Computational Materials Sciences, Vienna university

  • Jian Wang

    Department of Physics and the Center of Theoretical and Computational Physics, The University of Hong Kong, Hong Kong, China, Department of Physics, University of Hong Kong

  • Alessandro Stroppa

    CNR-SPIN, Università degli Studi dell'Aquila

  • Wei Ren

    Dept of Physics, Univ of Shanghai, Shanghai University