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

Research output: Contribution to journalArticle

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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

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Magnetism
Electronic structure
Metals
Magnetic moments
Perovskite
Magnetic properties
Ions
perovskite

Keywords

  • Compensated magnetism
  • Double perovskites
  • First principle

ASJC Scopus subject areas

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

Cite this

Electronic structures of compensated magnetism in double perovskites A 2CrRu(Os)O6 (A = Si, Ge, Sn, and Pb) from ab initio calculations. / Fuh, Huei Ru; Liu, Yun Ping; Chen, Shao Hua; Wang, Yin Kuo.

In: Journal of Alloys and Compounds, Vol. 547, 15.01.2013, p. 126-131.

Research output: Contribution to journalArticle

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AB - 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.

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