Ab Initio Research on a New Type of Half-Metallic Double Perovskites, A2CrMO6 A = IVA Group Elements; M = Mo, Re and WReport as inadecuate




Ab Initio Research on a New Type of Half-Metallic Double Perovskites, A2CrMO6 A = IVA Group Elements; M = Mo, Re and W - Download this document for free, or read online. Document in PDF available to download.

1

Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan

2

Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan

3

Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan





*

Author to whom correspondence should be addressed.



Abstract The research based on density functional theory was carried out using generalized gradient approximation GGA for full-structural optimization and the addition of the correlation effect GGA + U Coulomb parameter in a double perovskite structure, A2BB’O6. According to the similar valance electrons between IIAs2 and IVAp2, IVA group elements instead of alkaline-earth elements settled on the A-site ion position with fixed BB combinations as CrM M = Mo, Re and W. The ferrimagnetic half-metallic HM-FiM properties can be attributed to the p-d hybridization between the Crd-Mp and the double exchange. All the compounds can be half-metallic HM materials, except Si2CrMoO6, Ge2CrMo and Ge2CrReO6, because the strong-correlation correction should be considered. For M = W, only A = Sn and Pb are possible candidates as HM materials. Nevertheless, an examination of the structural stability is needed, because Si, Ge, Sn and Pb are quite different from Sr. All compounds are stable, except for the Si-based double perovskite structure. View Full-Text

Keywords: ab-initio research; half-metallic; double perovskites ab-initio research; half-metallic; double perovskites





Author: Yun-Ping Liu 1, Huei-Ru Fuh 2 and Yin-Kuo Wang 3,*

Source: http://mdpi.com/



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