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• W1747583955 abstract "For solid-solution Ba1-xKxFe2As2 Fermi surface evolution is mapped via Bloch spectral functions calculated using density functional theory implemented in Korringa-Kohn-Rostoker multiple scattering theory with the coherent-potential approximation. Spectral functions reveal electronic dispersion, topology, orbital character, and broadening (electron-lifetime effects) due to chemical disorder. Dissolution of electron cylinders occurs near x∼0.9 with a nonuniform, topological (Lifshitz) transition, reducing the interband interactions; yet the dispersion maintains its dxz or dyz character. Formation energies indicate alloying at x=0.35, as observed, and a tendency for segregation on the K-rich (x>0.6) side, explaining the difficulty of controlling sample quality and the conflicting results between characterized electronic structures. Our results reveal Fermi surface transitions in alloyed samples that influence s± to nodal superconductivity and suggest the origin for deviations of common trends in Fe-based superconductors, such as Bud'ko-Ni-Canfield scaling." @default.
• W1747583955 created "2016-06-24" @default.
• W1747583955 creator A5050827972 @default.
• W1747583955 creator A5073151462 @default.
• W1747583955 date "2014-04-14" @default.
• W1747583955 modified "2023-10-13" @default.
• W1747583955 title "Lifshitz Transition and Chemical Instabilities in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>Ba</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant=normal>K</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>Fe</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub…" @default.
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• W1747583955 doi "https://doi.org/10.1103/physrevlett.112.156401" @default.
• W1747583955 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24785059" @default.
• W1747583955 hasPublicationYear "2014" @default.
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