First-principles study of half-metallic materials in double-perovskite A 2FeMO 6 (M = Mo, Re, and W) with IVA group elements set on the A-site position

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

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Abstract

In this work, calculations based on density functional theory were carried out with full structural optimization and using the generalized gradient approximation (GGA). In addition, the correlation effect (GGA+U) in the double-perovskite structure A 2BB′O 6 (A = Si, Ge, Sn, and Pb) is considered. As the valence electrons between IIA (s 2) and IVA (p 2) are similar, the IVA group of elements is settled on the A-site ion position with fixed BB′ combinations as FeM (M = Mo, Re, and W). The p-d hybridization with double exchange is the main course of the ferrimagnetic half-metallic properties. For M = Mo and Re, all compounds can be half-metallic (HM) materials, with Si 2FeReO 6 and Ge 2FeReO 6 recommended for the GGA+U process. For M = W, only A = Sn and Pb are suitable options for HM materials. However, considering that Si, Ge, Sn, and Pb are quite different from Sr, an examination of structural stability is needed. All compounds are found to be stable, except for the Si-based double-perovskite structure.

Original languageEnglish
Pages (from-to)18032-18037
Number of pages6
JournalJournal of Physical Chemistry C
Volume116
Issue number34
DOIs
Publication statusPublished - 2012 Aug 30

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Perovskite
gradients
Structural optimization
approximation
Density functional theory
structural stability
Ions
Electrons
examination
density functional theory
valence
optimization
perovskite
ions
electrons

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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title = "First-principles study of half-metallic materials in double-perovskite A 2FeMO 6 (M = Mo, Re, and W) with IVA group elements set on the A-site position",
abstract = "In this work, calculations based on density functional theory were carried out with full structural optimization and using the generalized gradient approximation (GGA). In addition, the correlation effect (GGA+U) in the double-perovskite structure A 2BB′O 6 (A = Si, Ge, Sn, and Pb) is considered. As the valence electrons between IIA (s 2) and IVA (p 2) are similar, the IVA group of elements is settled on the A-site ion position with fixed BB′ combinations as FeM (M = Mo, Re, and W). The p-d hybridization with double exchange is the main course of the ferrimagnetic half-metallic properties. For M = Mo and Re, all compounds can be half-metallic (HM) materials, with Si 2FeReO 6 and Ge 2FeReO 6 recommended for the GGA+U process. For M = W, only A = Sn and Pb are suitable options for HM materials. However, considering that Si, Ge, Sn, and Pb are quite different from Sr, an examination of structural stability is needed. All compounds are found to be stable, except for the Si-based double-perovskite structure.",
author = "Liu, {Y. P.} and Fuh, {H. R.} and Yin-Kuo Wang",
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AU - Wang, Yin-Kuo

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N2 - In this work, calculations based on density functional theory were carried out with full structural optimization and using the generalized gradient approximation (GGA). In addition, the correlation effect (GGA+U) in the double-perovskite structure A 2BB′O 6 (A = Si, Ge, Sn, and Pb) is considered. As the valence electrons between IIA (s 2) and IVA (p 2) are similar, the IVA group of elements is settled on the A-site ion position with fixed BB′ combinations as FeM (M = Mo, Re, and W). The p-d hybridization with double exchange is the main course of the ferrimagnetic half-metallic properties. For M = Mo and Re, all compounds can be half-metallic (HM) materials, with Si 2FeReO 6 and Ge 2FeReO 6 recommended for the GGA+U process. For M = W, only A = Sn and Pb are suitable options for HM materials. However, considering that Si, Ge, Sn, and Pb are quite different from Sr, an examination of structural stability is needed. All compounds are found to be stable, except for the Si-based double-perovskite structure.

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