Analysis of the Spin Lattice Model for the Spin-Gapped Layered Compounds Na3Cu2SbO6 and Na2Cu2TeO6 on the Basis of Electronic Structure Calculations

作者: Hyun-Joo Koo , Myung-Hwan Whangbo

DOI: 10.1021/IC701153Z

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摘要: The spin lattice model for the spin-gapped layered magnetic solids Na3Cu2SbO6 and Na2Cu2TeO6 was examined by evaluating the three spin exchange interactions of their Cu2MO6 (M= Sb, Te) layers in terms of spin dimer analysis based on extended Hückel tight binding calculations and mapping analysis based on first principles density functional theory electronic band structure calculations. For both compounds, our calculations show that the two strongest spin exchange interactions, that is, the Cu− O⊙⊙⊙ O− Cu super …

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