Abstract
We have studied the electronic and vibrational properties of Ce3Co29Ge4B10 compounds using the first-principles GGA + U method. The calculation finds that the magnetic moment of Ce and Co atoms has a good agreement with experimental value when U = 3.8 eV. Also, the calculated lattice constants and atomic positions are corresponding to the experimental results. By using the interatomic pair potential obtained with the lattice inversion method, the phonon density of states of Ce3Co29Ge4B10 compounds is also studied.
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Zhao, L. T., Wang, X. X., Huo, J. R., Cheng, H. X., Xie, J. Q., Li, L., & Liu, Y. (2016). The electronic, magnetic, and vibrational properties of Ce3Co29Ge4B10. In Lecture Notes in Electrical Engineering (Vol. 367, pp. 1079–1087). Springer Verlag. https://doi.org/10.1007/978-3-662-48768-6_120
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