Electronic structures of compensated magnetism in double perovskites A 2CrRu(Os)O6 (A = Si, Ge, Sn, and Pb) from ab initio calculations

Huei Ru Fuh, Yun Ping Liu, Shao Hua Chen, Yin Kuo Wang

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    10 Citations (Scopus)

    Abstract

    We investigated possible candidates for a compensated half-metal (CHM) with a double perovskite structure A2CrRu(Os)O6 (A = Si, Ge, Sn, and Pb). Electronic structures and magnetic properties were analyzed using the accurate full-potential linear augmented plane wave method within the generalized gradient approximation (GGA). The compensated magnetism can be divided into half-metallic antiferromagnets (HM-AF) and antiferromagnetic insulator (AF-Is) based on their zero magnetic moments. A2CrRuO 6 (A = Si, Ge, Sn, and Pb) is a potential candidate for HM-AF, and Sn2CrOsO6 and Pb2CrOsO6 can be classified as AF-Is. The HM-AF and AF-Is states are both attributed to the superexchange and generalized double exchange mechanism. When the GGA + U calculation is taken into account, all A2CrRu(Os)O6 (A = Si, Ge, Sn, and Pb) states become unconventional AF-Is because the two AF state-coupled ions consisted of two different elements and the two spin-resolved densities of states were no longer the same. Further experimental confirmation will be done for the possible CHM of A2CrRuO6 (A = Si, Ge, Sn, and Pb), Sn2CrOsO6, and Pb2CrOsO 6.

    Original languageEnglish
    Pages (from-to)126-131
    Number of pages6
    JournalJournal of Alloys and Compounds
    Volume547
    DOIs
    Publication statusPublished - 2013 Jan 15

    Keywords

    • Compensated magnetism
    • Double perovskites
    • First principle

    ASJC Scopus subject areas

    • Mechanics of Materials
    • Mechanical Engineering
    • Metals and Alloys
    • Materials Chemistry

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