New type of ferromagnetic insulator: Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf).

H. R. Fuh, Y. P. Liu, Z. R. Xiao, Yin-Kuo Wang

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.

Original languageEnglish
Pages (from-to)7-12
Number of pages6
JournalJournal of Magnetism and Magnetic Materials
Volume357
DOIs
Publication statusPublished - 2014 May 1

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Perovskite
insulators
Electrons
Electronic structure
Transition metals
Density functional theory
Metals
orbitals
Group 5A compounds
perovskite
electron transfer
transition metals
electronic structure
gradients
approximation
metals
electrons

Keywords

  • Double perovskite
  • Ferromagnetic insulator
  • First principles

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

New type of ferromagnetic insulator : Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf). / Fuh, H. R.; Liu, Y. P.; Xiao, Z. R.; Wang, Yin-Kuo.

In: Journal of Magnetism and Magnetic Materials, Vol. 357, 01.05.2014, p. 7-12.

Research output: Contribution to journalArticle

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abstract = "Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.",
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AU - Fuh, H. R.

AU - Liu, Y. P.

AU - Xiao, Z. R.

AU - Wang, Yin-Kuo

PY - 2014/5/1

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N2 - Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.

AB - Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.

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