Density functional study of the electronic structure and magnetism of LaFeAsO alloyed with Zn

作者：Zhang Lijun^*; Singh D J

来源：Physical Review B, 2009, 80(21): 214530.

DOI：10.1103/PhysRevB.80.214530

• alloying
• density functional theory
• doping profiles
• electronic structure
• Fermi level
• high-temperature superconductors
• iron compounds
• lanthanum compounds
• magnetic moments
• proximity effect (superconductivity)
• superconducting semiconductors
• zinc compounds

We report first-principles supercell investigations of LaFe(1-x)Zn(x)AsO. These are discussed in relation to existing experimental data on Zn-doped LaFeAsO. As expected, Zn occurs in a d(10) configuration in the alloy, similar to the pure Zn compound LaZnAsO. This is highly disruptive to the electronic structure of LaFeAsO near the Fermi energy, which is heavily derived from Fe d states. This favors localization and the formation of local moments on the Fe atoms near the Zn.

• 出版日期2009-12