Stability, Electronic and Magnetic Properties of Ca3Ru2O7

Abstract:

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Ca3Ru2O7 is new tpye of thermoelectric materials.A theoretical study is presented for the stability, electronic and magnetic properties of three phases of this new thermoelectric materials in the framework of density functional theory (DFT). The calculated cohesive energy is -7.94eV/unit. AFM2 are less stable than other pahses. Electronic calculations indicate that Ca3Ru2O7 is metallic in nature. The covalent bonds in these structures are due to orbital overlap between p bands of O and d bands of Ru, and DOS at Fermi level are dominated by d bands of Ru. FM phase have obvious magnetic moments.

Info:

Periodical:

Advanced Materials Research (Volumes 217-218)

Edited by:

Zhou Mark

Pages:

924-929

DOI:

10.4028/www.scientific.net/AMR.217-218.924

Citation:

J. H. Xue et al., "Stability, Electronic and Magnetic Properties of Ca3Ru2O7", Advanced Materials Research, Vols. 217-218, pp. 924-929, 2011

Online since:

March 2011

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Price:

$35.00

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