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Stability, Electronic and Magnetic Properties of Ca3Ru2O7

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Abstract:

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.

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Periodical:

Advanced Materials Research (Volumes 217-218)

Pages:

924-929

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.217-218.924

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Online since:

March 2011

Authors:

Jin Hong Xue, Jing Chao Chen, Jie Yu, Jing Feng, Yong Pan, Rong Chen, Wen Ting Lu

Keywords:

Density Function Theory (DFT), Electronic Structure, Ruthenate, Thermoelectric Material

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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References

[1] Gerald, S Mbrian, S Jeff. Physics Today Vol. 50 (2), p.42, (1997).

Google Scholar

[2] I. Terasaki, N. Murayama, et al. Oxide Thermoelectrics, Research Signpost, Triva- ndrum, India (2002).

Google Scholar

[3] T. Kyomen, Y. Asaka, M. itoh, Phys. Rev. B Vol. 67, p.144424, (2003).

Google Scholar

[4] R B Macquart et al. Cryst. Growth Des Vol. 6 (6), p.1361, (2006).

Google Scholar

[5] S Shibasaki, Y Takahashi, et al. Electr mater. Vol. 38 (7), p.1013, (2009).

Google Scholar

[6] K. Iwata, M. Kosaka, S. Katano, et al. J. Magn. Magn. Mater. p.1125, (2009).

Google Scholar

[7] G. Cao, L. Balicas, X.N. Lin, et al. Phys. Rev. B Vol. 69, p.014404, (2004).

Google Scholar

[8] M.D. Segall, P.J.D. Lindan, et al.J. Phys.: Condens. Matter Vol. 14, p.2717, (2002).

Google Scholar

[9] A.E. Mattsson, et al. Model Simul Mater. Sc. Vol. 13, R1(2005).

Google Scholar

[10] V. Milman, B. Winkler, et al. Int.J. Quantum Chem. Vol. 77, p.895, (2000).

Google Scholar

[11] W. Kohn, Nobel Lect. Rev. Mod. Phys. Vol. 71 (1999).

Google Scholar

[12] B. Pfrommer, G.M. Cote, et al. Comput. Phys. Vol. 131, p.133,. (1997).

Google Scholar

[13] M.D. Segall, R. Shah, et al. Phys. Rev. B Vol. 54, p.16317, (1996).

Google Scholar

[14] J.R. Kitchin, J.K. Norskov, Catal. et al. Today Vol. 105, p.66, (2005).

Google Scholar

[15] I.R. Shein, N.I. Medvedeva, A.L. Ivanovskii, Physica B Vol. 371, p.126, (2006).

Google Scholar

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