Magnetic properties and electronic structure of S = l/2 spin gap compound BaCu_2V_2O_8

Sarita S. Salunke; A. V. Mahajan; I. Dasgupta

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Magnetic properties and electronic structure of S = l/2 spin gap compound BaCu_2V_2O_8

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A detailed experimental as well as theoretical study is carried out to elucidate the origin of the spin gap in the quasi-one-dimensional compound BaCu_2V_2O_8. Our experimental analysis with the aid of careful magnetic susceptibility measurements on powder samples confirms that the magnetic behavior of this compound is best described by an isolated dimer model. We have also employed first principles calculations to study the electronic structure and magnetic properties of this low-dimensional spin gap compound. Using the self-consistent tight-binding linearized muffin-tin orbital (LMTO) method, and the Nth order LMTO method, we have identified the dominant exchange path by calculating the effective Cu-Cu hopping integrals. Our estimate of the alternation parameter α from the electronic structure calculations is consistent with that estimated from experiment confirming the validity of the isolated dimer model to explain the origin of the spin gap in this system.

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《Physical review, B. Condensed matter and materials physics》 |2008年第1期|012410.1-012410.4|共9页
作者
Sarita S. Salunke; A. V. Mahajan; I. Dasgupta;
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Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076, India;

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正文语种英语
中图分类固体物理学;
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spin chain models; electron density of states and band structure of crystalline solids; exchange interactions "; static properties (order parameter; static susceptibility; heat capacities; critical exponents; etc.);

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Magnetic properties and electronic structure of S = l/2 spin gap compound BaCu_2V_2O_8

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