Problems with reconciling density functional theory calculations with experiment in ferropnictides

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 8, 2008, Pages

  Mazin, I I ^a   Johannes, M D ^a   Boeri, L ^b   Koepernik, K ^c   Singh, D J ^d  

^a NAVAL RESEARCH LABORATORY   (United States)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c IFW DRESDEN   (Germany)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 49249138980     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.085104     Document Type: Article

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42. The AFM checkerboard configuration is unstable against a nonmagnetic state for pseudopotentials with p states in the core. Furthermore, the older Perdew-Wang, 1991, parametrization also finds a nonmagnetic ground state. Only the Perdew-Burke-Enzerhof parametrization with p states in the valence correctly reproduces the magnetic ground state found using all-electron methods.
43. Here and below we use the word "nesting" in a loose way, applying it to any interaction derived from lowering the energy by removing one-electron states from the Fermi level. It is important to realize that the peaks in the calculated one-electron susceptibility are not sharp enough to induce an instability with respect to an infinitesimally small perturbation with the nesting wave vector, whether for the stripes or for the checkerboard structure. The instability occurs only for SDWs of large amplitudes, in which case the perfect nesting exactly at the Fermi level is less important.
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