Fermi surfaces and phase stability of Ba( ${\mathrm{Fe}}_{1-x}{M}_x{)}_2$ ${\mathrm{As}}_2$ ( $M=\mathrm{Co},\mathrm{Ni},\mathrm{Cu},\mathrm{Zn}$ )

Journal Article · Thu May 01 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.89.205121· OSTI ID:1134763

Khan, S. N.; Alam, Aftab; Johnson, Duane D.

BaFe₂As₂ with transition-metal doping exhibits a variety of rich phenomena from the coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FSs), formation energies (ΔE_f), and densities of states (DOSs) of electron-doped Ba(Fe_1-xMx)₂As₂ with M={Co,Ni,Cu,Zn} in tetragonal (I4/mmm) and orthorhombic (Fmmm) structures in nonmagnetic, antiferromagnetic, and paramagnetic (disordered local moment) states. We explain changes to the phase stability (ΔE_f) and Fermi surfaces (and nesting) due to chemical and magnetic disorder. We compare our results to observed/assessed properties and contrast alloy theory with the results expected from the rigid-band model. Finally, with alloying, the DOS changes from common band (Co,Ni) to split band (Cu,Zn), which dictates ΔE_f and can overwhelm FS-nesting instabilities, as for the Cu and Zn cases.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC02-07CH11358
• OSTI ID: 1134763
• Report Number(s): IS-J 8251; PRBMDO
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 89, Issue 20; ISSN 1098-0121
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

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36 MATERIALS SCIENCE