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Full potential linearized augmented plane wave band structure calculations were performed for hexagonal RENi_5 (RE = rare earth) compounds in order to investigate reproducibility of lanthanide contraction by ab initio studies. The a and c parameters were optimised using a paraboloid fit, starting from the same initial values for all compounds studied. The trend in lattice parameters across the RE series obtained from the calculations was found to be in general agreement with experimental data. A comparison of results obtained by generalized gradient approximation and generalized gradient approximation with additional Coulomb correlations calculations is presented for several double counting schemes.
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1076-1078
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published
2012-05
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author
- Institute of Physics, University of Silesia, Uniwersytecka 4, PL-40-007 Katowice, Poland
author
- Institute of Physics, University of Silesia, Uniwersytecka 4, PL-40-007 Katowice, Poland
References
- 1. T. Sakai, M. Matsuoka, C. Iwakura, in: Handbook on the Physics and Chemistry of Rare Earths, Eds. K.A. Gschneidner, Jr., LeRoy Eyring, Vol. 21, Elsevier, Amsterdam 1995, p. 133
- 2. K.H.J. Buschow, in: Handbook on the Physics and Chemistry of Rare Earths, Eds. K.A. Gschneidner, Jr., LeRoy Eyring, Vol. 6, Elsevier, Amsterdam 1984, p. 1
- 3. H. Ishimoto, N. Nishida, T. Furubayashi, M. Shinohara, Y. Takano, Y. Miura, K. Ôno, J. Low Temp. Phys. 55, 17 (1984)
- 4. K.H.J. Buschow, Rep. Prog. Phys. 40, 1179 (1977)
- 5. A. Iandelli, A. Palenzona, in: Handbook on the Physics and Chemistry of Rare Earths, Eds. K.A. Gschneidner, Jr., LeRoy Eyring, Vol. 2, North-Holland, Amsterdam 1979, p. 1
- 6. S.K. Malik, F.J. Arlinghaus, W.E. Wallace, Phys. Rev. B 25, 6488 (1982)
- 7. D. Chen, J.-D. Chen, L.-H. Zhao, Ch.-L. Wang, B.-H. Yu, D.-H. Shi, Chin. Phys. B 18, 738 (2009)
- 8. D. Singh, Planewaves, Pseudopotentials and the LAPW Method, Kluwer, Boston 1994
- 9. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Technische Universität Wien, Austria 2001
- 10. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
- 11. A.G. Petukhov, I.I. Mazin, L. Chioncel, A.I. Lichtenstein, Phys. Rev. B 67, 153106 (2003); M.T. Czyżyk, G.A. Sawatzky, Phys. Rev. B 49, 14211 (1994); V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyżyk, G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993); V.I. Anisimov, J. Zaanen, O.K. Andersen, Phys. Rev. B 44, 943 (1991)
- 12. J.W. Ross, S.P. Walley, in: Rare Earths and Actinides, 1977, Eds. W.D. Corner, B.K. Tanner, Institute of Physics, Conference Series, No. 37, The Institute of Physics, Bristol 1978, p. 155
- 13. J.H. Wernick, S. Geller, Acta Crystallogr. 12, 662 (1959)
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Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv121n5-6p25kz