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Pressure dependence of effective Coulomb interaction parameters in BaFe2As2 by first-principle calculation

Aghajani, M ; Sharif University of Technology | 2018

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  1. Type of Document: Article
  2. DOI: 10.1016/j.physc.2018.02.043
  3. Publisher: Elsevier B.V , 2018
  4. Abstract:
  5. Pressure dependence of the onsite Coulomb interactions of the BaFe2As2 has been studied by employing the constrained random phase approximation within first-principle calculations. Analyzing total and projected density of states, a pseudogap is found for dxy band at the energy roughly 0.25 eV higher than the Fermi level. Also, by applying pressure the spectral weight of the dxy orbital vanishes while other orbitals remain metallic. The different screening channels, as discussed in four different models, affect significantly on the Hubbard U while the Hund J remains almost unchanged. The average onsite bare and partially and fully screened Coulomb interactions increase with different rates upon compression. These different rates can be explained by competition between the electronic screening and reduction of bond lengths. © 2018 Elsevier B.V
  6. Keywords:
  7. Effective onsite coulomb interactions ; Approximation algorithms ; Barium compounds ; Coulomb interactions ; Electron energy levels ; Iron compounds ; Pressure effects ; BaFe2As2 ; Coulomb interaction parameters ; cRPA method ; Electronic screening ; First principle calculations ; Projected density of state ; Random phase approximations ; Screened Coulomb interaction ; Arsenic compounds
  8. Source: Physica C: Superconductivity and its Applications ; Volume 548 , 15 May , 2018 , Pages 61-64 ; 09214534 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0921453417303568