Electronic structure of SrVO3 within GW plus DMFT

Article

关键词: MEAN-FIELD THEORY;    CORRELATED SYSTEMS;    GREENS-FUNCTION;    ENERGY;    CA1-XSRXVO3;    SATELLITES;   

DOI  :  10.1103/PhysRevB.88.235110

来源: SCIE

【 摘 要 】

We present a detailed calculation of the electronic structure of SrVO3 based on the GW + DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as a careful treatment of the Fermi level, are crucial for obtaining an accurate and coherent picture of the quasiparticle band structure and satellite features of SrVO3. The GW + DMFT results for SrVO3 are not attainable within the GW approximation or the LDA + DMFT scheme. We also compare the results of GW + DMFT to DMFT calculations based on the GW quasiparticle bands.

【 授权许可】

Free