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An ab initio method with mixed-basis norm-conserving non-local pseudopotential has been employed to study the geometry and electronic properties of transition metal aluminide NiAl. The structure-energy phase diagram, band structure, electronic density of states and valence electron charge density contours have been show n. T he crystal structure, lattice constant, bulk modulus and band structures obtained by our calculation are in good agreement with other theoretical results and experimental data.
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Keywords:
- NiAl /
- electronic structure /
- theory
[1] J.W.D. Connolly, K.H. Johnson, 1971 Electronic Density of States (NBS(USA), Spec. Publ. 323, 1971)ed L.H.Bennett (Washington:National Bureau of Standards), 19.
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[3] D.J. Nagel, L.L. Boyer, D.A. Papaconstantopoulos, B.M. Klein, 1978 Proc. Int. Conf.on Transition M etals(Inst. Phys. Conf. Ser. 39, 1978) ed M.G. Lee, M.Perz and E.Faw cett (Bristol:Instirute of Physics), 104.
[4] R.Eibler, A.Neckel, J.Phys. F:Met. Phys., 10(1980), 2179.
[5] B.I.M in, T. Oguchi, H.J.F. Jansen, A.J. Freeman, J. Magn. Magn. Mater., 54-57(1986), 1091.
[6] C.L. Fu, M.H. Yoo, Acta Metall., 40(1992), 703.
[7] V.S undararajan, B.R. Sahu, D.G. Kanhere, P.V. Panat, G.P. Das, J. Phys.:Condens.Matter, 7(1995), 6019.
[8] S. Ogut, K.M. Rabe, Phys. Rev., B50(1994), 2075.
[9] S.G.Louie, K.M. Ho, M.L. Cohen, Phys.Rev., B19(1979), 1774.
[10] D.R. Hamann, M.S chluter, C. Chiang, Phys. Rev. Lett., 43(1979), 1494.
[11] D.M. Ceperley, B.J. Alder, Phys. Rev. Lett., 45(1980), 566.
[12] E.C. Lsasser, H. Takeuchin, J. Phys.:Condensed Matter, 2- 4(1990), 371.
[13] J.H. Rose, B.P. Flannery J. R.S mith, Phys.Rev., B40(1989), 1565.
[14] G.L. Zhao, B.N. harmon, Phys. Rev., B45(1992), 2818.
[15] V.P. Zhukov, V.A. Gubano, O. Jepsen, N.E. Christensen, O.K. Andersen, J. Phys. Chem. Solids, 49(1988), 841.
[16] J.C. Fuggle, F.U. Hillebrech t, R. Zeller, Z. Zolnierek, P.A. Bennett, Ch. Freiburg, Phys. Rev., B27(1983), 2145.
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[1] J.W.D. Connolly, K.H. Johnson, 1971 Electronic Density of States (NBS(USA), Spec. Publ. 323, 1971)ed L.H.Bennett (Washington:National Bureau of Standards), 19.
[2] V.L.M oruzzi, A.R. Williams, J.F. Janak, Phys. Rev., B10(1974), 4856.
[3] D.J. Nagel, L.L. Boyer, D.A. Papaconstantopoulos, B.M. Klein, 1978 Proc. Int. Conf.on Transition M etals(Inst. Phys. Conf. Ser. 39, 1978) ed M.G. Lee, M.Perz and E.Faw cett (Bristol:Instirute of Physics), 104.
[4] R.Eibler, A.Neckel, J.Phys. F:Met. Phys., 10(1980), 2179.
[5] B.I.M in, T. Oguchi, H.J.F. Jansen, A.J. Freeman, J. Magn. Magn. Mater., 54-57(1986), 1091.
[6] C.L. Fu, M.H. Yoo, Acta Metall., 40(1992), 703.
[7] V.S undararajan, B.R. Sahu, D.G. Kanhere, P.V. Panat, G.P. Das, J. Phys.:Condens.Matter, 7(1995), 6019.
[8] S. Ogut, K.M. Rabe, Phys. Rev., B50(1994), 2075.
[9] S.G.Louie, K.M. Ho, M.L. Cohen, Phys.Rev., B19(1979), 1774.
[10] D.R. Hamann, M.S chluter, C. Chiang, Phys. Rev. Lett., 43(1979), 1494.
[11] D.M. Ceperley, B.J. Alder, Phys. Rev. Lett., 45(1980), 566.
[12] E.C. Lsasser, H. Takeuchin, J. Phys.:Condensed Matter, 2- 4(1990), 371.
[13] J.H. Rose, B.P. Flannery J. R.S mith, Phys.Rev., B40(1989), 1565.
[14] G.L. Zhao, B.N. harmon, Phys. Rev., B45(1992), 2818.
[15] V.P. Zhukov, V.A. Gubano, O. Jepsen, N.E. Christensen, O.K. Andersen, J. Phys. Chem. Solids, 49(1988), 841.
[16] J.C. Fuggle, F.U. Hillebrech t, R. Zeller, Z. Zolnierek, P.A. Bennett, Ch. Freiburg, Phys. Rev., B27(1983), 2145.
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