Systematic beyond-DFT study of binary transition metal oxides

查看全文 作　　者：Subhasish [1]Mandal;Kristjan [1]Haule;Karin [1]M.Rabe;David [1]Vanderbilt

机构地区：[1]Department of Physics and Astronomy,Rutgers University,Piscataway,NJ,USA

出　　处：《npj Computational Materials》索引2019年第1期,共8页

基　　金：The computations were performed at the Extreme Science and Engineering Discovery Environment(XSEDE),which is supported by National Science Foundation grant number ACI-1548562,Rutgers HPC(RUPC);This research also used resources from the Rutgers Discovery Informatics Institute,75 which are supported by Rutgers and the State of New Jersey;This research was funded by NSF DMREF DMR-1629059;NSF DMREF DMR-1629346. 摘　　要：Various methods going beyond density functional theory(DFT),such as DFT+U,hybrid functionals,meta-GGAs,GW,and DFTembedded dynamical mean field theory(eDMFT),have been developed to describe the electronic structure of correlated materials,but it is unclear how accurate these methods can be expected to be when applied to a given strongly correlated solid.It is thus of pressing interest to compare their accuracy as they apply to different categories of materials.Here we introduce a novel paradigm in which a chosen set of beyond-DFT methods is systematically and uniformly tested on a chosen class of materials.For a first application,we choose the target materials to be the binary transition metal oxides FeO,CoO,MnO,and NiO in their antiferromagnetic phase and present a head-to-head comparison of spectral properties as computed using the various methods.We also compare with available experimental angle-resolved photoemission spectroscopy(ARPES),inverse-photoemission spectroscopy,and with optical absorption.For the class of compounds studied here,we find that both B3LYP and eDMFT reproduce the experiments quite well,with eDMFT doing best,in particular when comparing with the ARPES data. 关键词：MATERIALS OXIDES TRANSITION

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Systematic beyond-DFT study of binary transition metal oxides

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