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