ELECTRONIC STRUCTURE OF THE LaNi5-xGax INTERMETALLIC COMPOUNDS

金属学报(英文版), 2008, 21(3): 157-162.

^1, , ^2, , ^3, , ^4,

1.Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

2.College of Science, Qingdao Agriculture University, Qingdao 266109, China

3.Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

4.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

基金项目: 国家自然科学基金(60777012)

ELECTRONIC STRUCTURE OF THE LaNi5-xGax INTERMETALLIC COMPOUNDS

D.Chen ^1, , G.X.Li ^2, , D.L.Zhang ^3, , T.Gao ^4,

1.Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

2.College of Science, Qingdao Agriculture University, Qingdao 266109, China

3.Department of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

4.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Keywords： FLAPW and GGA

The equilibrium structures and electronic structure of LaNii5-xGax (x=0, 0.5, 1.0)compounds have been investigated by all-electron calculations. Based on the full geometry optimization, the densities of states and electron densities of LaNi5-x Gax are plotted and analyzed. It is clear that the substitution of Ga at the Ni site leads to a progressive filling of the Ni-d bands, the ionic interaction between Ni and Ni, with Ga plays a dominant role in the stability of LaNi5-x Gax compounds. The smaller the shift of EF toward higher energy region, the more stable the compounds will be.The increased contribution of the Ni-d-Ga-d interactions near EF and the low energy metal-gallium bonding bands indicate that the compounds become more stable. The results are compared with experimental data and discussed in light of previous studies.

参考文献

[1]	K. Giza;W. Iwasieczko;V.V. Pavlyuk .Hydrogen absorption and corrosion resistance of LaNi_(4.8)Al_(0.2) and LaNi_(4.8)Al_(0.1)Li_(0.1) alloys[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2007(1/2):352-356.
[2]	J Liu;Y F Yang;H X Shao .[J].Journal of Alloys and Compounds,2007,429:285.
[3]	A Anani;A Visintin;K Petrov;S.Srinivasan J.J.Reilly J.R.Johnson R.B.Schwarz and P.B.Desch .[J].Journal of Power Sources,1994,47:261.
[4]	J H N van Vucht;F A Kuijpers;H C A M Bruning .[J].Philips Research Reports,1970,25:133.
[5]	R Wiswall.[A].Beilin:Springer-Verlag,1978:201.
[6]	K G Zhu;J Z Shi;L D Zhang .[J].Chinese Physics,1998,7:504.
[7]	S J Lin;H P Zheng .[J].Acta Physica Sinica,2005,10:4680.
[8]	M Sluiter;M Takahashi;Y Kawazoe .[J].Journal of Alloys and Compounds,1997,248:90.
[9]	M.Gupta .Electroic structure and stability of hydrides of intermetallic compounds[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,1999(0):190-201.
[10]	T.Haraki;N.inomata .Hydrogen desorption kinetics of hydrides of LaNi_4.5Al_0.5, LaNi_4.5Mn_0.5 and LaNi_2.5Co_2.5[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,1999(0):407-411.
[11]	M H Mendelsohn;D M Gruen;A E Dwight .[J].NATURE,1977,269:45.
[12]	M H Mendelsohn;D M Gruen;A E Dwight .[J].Advances in Chemistry Series,1979,173:279.
[13]	A Dra(s)iner;(Z) Bla(s)ina .[J].Journal of Alloys and Compounds,2003,359:180.
[14]	(Z) Bla(s)ina;A Dra(s)ner .[J].Journal of Physics:Condensed Matter,1998,10:4777.
[15]	P Dantzer.Hydrogen in Metals III Topics in Applied Physics[M].Heidelberg:Springer-Verlag,1997:73.
[16]	J P Perdew;K Burke;M Ernzerhof .[J].Physical Review Letters,1996,77:3865.
[17]	E E Krasovskii .[J].Physical Review,1997,56B:12866.
[18]	J P Perdew;K Burke;M Ernzerhof .[J].Physical Review Letters,1996,77:3865.
[19]	J W Oh;C Y Kim;K S Nahm;K.S.Sim .[J].Journal of Alloys and Compounds,1998,278:270.
[20]	L.G. Hector Jr.;J.F. Herbst;T.W. Capehart .Electronic structure calculations for LaNi_5 and LaNi_5H_7: energetics and elastic properties[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2003(1/2):74-85.
[21]	J C Fuggle;F U Hillebrecht;R Zeller;Z Zolnierek and P A Bennett .[J].Physical Review,1983,27B:2145.

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ELECTRONIC STRUCTURE OF THE LaNi5-xGax INTERMETALLIC COMPOUNDS

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