Faculté des sciences

Electronic structure of SrVO3 within GW+DMFT

Sakuma, R. ; Werner, Philipp ; Aryasetiawan, F.

In: Physical Review B, 2013, vol. 88, no. 23, p. 235110

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... More

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    Summary
    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.