Electronic structure and doping in BaFe 2 As 2 and LiFeAs: Density functional calculations

By David J. Singh. 2008

273 citations recorded by the source corpus.

We report density functional calculations of the electronic structure and Fermi surface of the BaFe{sub 2}As{sub 2} and LiFeAs phases including doping via the virtual-crystal approximation. The results show that contrary to a rigid-band picture, the density of states at the Fermi energy is only weakly doping dependent and that the main effect of doping is a change in the relative sizes of the electron and hole Fermi surfaces as required by Luttinger's theory. This is partly a consequence of a change in As height with doping, in particular a shift of As toward Fe as holes are introduced in the Fe plane, as might be expected from simple ionic considerations. The main effect of doping is therefore a reduction in the degree of nesting of the Fermi surface. This provides a framework for understanding the approximate electron-hole symmetry in the phase diagrams of the Fe-As based superconductors.

Subfields: Accounting, Electronic, Optical and Magnetic Materials, Strategy and Management

View Paper: https://www.semanticscholar.org/paper/8e9cc4a92e1c2dc284cbd4b10d1b3af66d80d475

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In Accounting

1. G. Stewart
2. R. Greene
3. J. Paglione

In Electronic, Optical and Magnetic Materials

1. G. Stewart
2. R. Greene
3. J. Paglione
4. E. Dagotto

In Strategy and Management

1. G. Stewart
2. R. Greene
3. J. Paglione

Citations in the corpus

• Superconductivity in iron compounds (2011, methodology): “…and 122 structures Relatively less data exist for these structures, due to their more recent discovery and, in the case at least of the 11 structure, fewer possibilities for substitution. a. Tc versus doping 111: Hole doping in LiFeAs by introducing Li vacancies has been calculated by Singh (2008).”
• High-temperature superconductivity in iron-based materials (2010, methodology): “have reported strong modulation along the k z direction at the BZ centre in agreement with theor”