Fermi Surface-Brillouin Zone Interactions in 2/1-2/1-2/1 Bergman-Type Approximant Na_{27}Au_{27}Ga_{31}

• Authors: U. Mizutani , H. Sato , M. Inukai , E. Zijlstra , Q. Lin , J. Corbett , G. Miller
• Languages of publication: EN

Abstracts

EN

The X-ray diffraction studies on a newly synthesized Na_{26}Au_{25}Ga_{29} single crystal revealed the formation of a single phase 2/1-2/1-2/1 Bergman-type approximant and the presence of Au/Ga mixed occupancies in its unit cell containing 680 atoms. The structure model of the 2/1-2/1-2/1 approximant with composition Na_{27}Au_{27}Ga_{31} was constructed by eliminating the chemical disorder with a minimum sacrifice of composition displacement. The full potential linearized augmented plane wave electronic structure calculations with subsequent full potential linearized augmented plane wave-Fourier analysis were performed for the 2/1-2/1-2/1 approximant Na_{27}Au_{27}Ga_{31} with space group Pa3̅. The square of the Fermi diameter (2k_{F})^2, electrons per atom ratio e/a and the critical reciprocal lattice vector |G|^2 are determined. A shallow pseudogap at the Fermi level was interpreted as originating from interference of electrons having (2k_{F})^2=109.2±1.0 with sets of lattice planes with |G|^2's centered at 108. The effective e/a value for the compound is found to be 1.76 in good agreement with 1.73 derived from a composition average of (e/a)_{Na}=1.0, (e/a)_{Au}=1.0 and (e/a)_{Ga}=3.0.

Keywords

EN

71.23.Ft; 71.20.Dg; 71.15.Mb

Discipline

• 71.23.Ft: Quasicrystals
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Dg: Alkali and alkaline earth metals

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 2
• Pages: 535-538

Dates

published

2014-08

Contributors

author

U. Mizutani

• Nagoya Industrial Science Research Institute, 1-13 Yotsuya-dori, Chikusa-ku, Nagoya, 464-0819, Japan

author

H. Sato

• Aichi University of Education, Kariya-shi, Aichi, 448-8542, Japan

author

M. Inukai

• Nagoya Institute of Technology, Department of Frontier Materials, Gokiso-cho, Showa-ku, Nagoya 466-8555, Japan

author

E. Zijlstra

• Theoretical Physics, University of Kassel, 34132 Kassel, Germany

author

Q. Lin

• Ames Laboratory, US-DOE & Department of Chemistry, Iowa State University, U.S.A.

author

J. Corbett

• Ames Laboratory, US-DOE & Department of Chemistry, Iowa State University, U.S.A.

author

G. Miller

• Ames Laboratory, US-DOE & Department of Chemistry, Iowa State University, U.S.A.

References

• [1] V. Smetana, Q. Lin, D.K. Pratt, A. Kreyssig, M. Ramazanoglu, J.D. Corbett, A.I. Goldman, G.J. Miller, Angew. Chem. Int. Ed. 51, 12699 (2012), doi: 10.1002/anie.201207076
• [2] Q. Lin, V. Smetana, G.J. Miller, J.D. Corbett, Inorg. Chem. 51, 8882 (2012), doi: 10.1021/ic300866q
• [3] U. Mizutani, Hume-Rothery Rules for Structurally Complex Alloy Phases, CRC Press, Taylor &Francis Group, Boca Raton 2010
• [4] M. Inukai, E.S. Zijlstra, H. Sato, U. Mizutani, Philos. Mag. 91, 4247 (2011), doi: 10.1080/14786435.2011.604357
• [5] U. Mizutani, M. Inukai, H. Sato, E.S. Zijlstra, Philos. Mag. 92, 1691 (2012), doi: 10.1080/14786435.2012.657711
• [6] U. Mizutani, M. Inukai, H. Sato, E.S. Zijlstra, Chem. Soc. Rev. 41, 6799 (2012), doi: 10.1039/c2cs35161g
• [7] H. Sato, M. Inukai, E.S. Zijlstra, U. Mizutani, Philos. Mag. 93, 3029 (2013), doi: 10.1080/14786435.2013.793855
• [8] U. Mizutani, H. Sato, M. Inukai, E.S. Zijlstra, Philos. Mag. 93, 3353 (2013), doi: 10.1080/14786435.2013.805276
• [9] Q. Lin, J.D. Corbett, Proc. Natl. Acad. Sci. USA 103, 13589 (2006), doi: 10.1073/pnas.0605954103
• [10] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k http://www.wien2k.at/, (last accessed on August 30, 2013)
• [11] U. Mizutani, H. Sato, M. Inukai, E.S. Zijlstra, Acta Phys. Pol. A 126, 531 (2014), doi: 10.12693/APhysPolA.126.531

Identifiers

DOI

10.12693/APhysPolA.126.535