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.

*This work was supported by the National Natural Science Foundation of China (Grants Nos. 51672171, 51861145315 and 51911530124), the National Key Basic Research Program of China (Grant No. 2015CB921600), the fund of the State Key Laboratory of Solidification Processing in NWPU (SKLSP201703). The supercomputing services from AM-HPC and the Fok Ying Tung Education Foundation are also acknowledged.

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