M. Belkhir and J. Hugel, Solid Stare Commun, p.471

H. Hùfner, J. Osterwalder, T. Riesterer, and F. Hullinger, Photoemission and inverse photoemission spectroscopy of NiO, Solid State Communications, vol.52, issue.9, p.793, 1984.
DOI : 10.1016/0038-1098(84)90007-3

A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.28, issue.6, p.3098, 1988.
DOI : 10.1103/PhysRevB.28.1809

E. Clementi and S. J. Chakravorty, A comparative study of density functional models to estimate molecular atomization energies, The Journal of Chemical Physics, vol.108, issue.4, p.2591, 1990.
DOI : 10.1016/0092-640X(73)90002-8

L. Fan and T. Ziegler, The influence of self???consistency on nonlocal density functional calculations, The Journal of Chemical Physics, vol.176, issue.9, p.6057, 1991.
DOI : 10.1016/S0277-5387(00)86876-X

K. Kobayashi, N. Kurita, H. Kumahora, and K. Tago, , and CuAg with the generalized gradient approximation, Physical Review A, vol.45, issue.11, p.5810, 1991.
DOI : 10.1103/PhysRevLett.45.566

R. Orlando, R. Dovesi, C. Roetti, and V. R. Saunders, Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors, Journal of Physics: Condensed Matter, vol.2, issue.38, p.7769, 1990.
DOI : 10.1088/0953-8984/2/38/005

D. J. Singh, W. E. Pickett, and H. Krakauer, Gradient-corrected density functionals: Full-potential calculations for iron, Physical Review B, vol.15, issue.164, p.11628, 1991.
DOI : 10.1103/PhysRevB.15.4221

R. S. Gadre, L. J. Bartolotti, and N. C. Handy, Bounds for Coulomb energies, The Journal of Chemical Physics, vol.72, issue.2, pp.1034-5048, 1980.
DOI : 10.1016/0375-9601(79)90358-X

Z. Szotek, W. M. Temmerman, and O. K. Andersen, Application of the self-interaction correction to transition-metal oxides, Physical Review B, vol.30, issue.7, p.4029, 1993.
DOI : 10.1103/PhysRevB.30.957

P. Wei and Z. Q. Qi, correlation correction, Physical Review B, vol.46, issue.16, p.10864, 1994.
DOI : 10.1103/PhysRevB.46.12165

J. C. Slater, Quantum Theory of Molecules and Solids, 1974.

S. Sugano, Y. Tanabe, and H. Kamimura, Multiples of transition-metal ions in crystals, 1970.

B. Brandow, Narrow-band phenomena, p.97, 1988.

J. M. Mckay and V. E. Heinrich, Structure of Valence and Conduction Levels in NiO, Physical Review Letters, vol.82, issue.24, p.2343
DOI : 10.1103/PhysRev.82.538

S. Sugano, Y. Tanabe, and H. Kamimura, Multiples of transition-metal ions in crystals, 1970.

M. R. Thuler, R. L. Bendow, and Z. Hurych, threshold resonance of NiO and Ni, Physical Review B, vol.45, issue.4, p.2082, 1983.
DOI : 10.1103/PhysRevLett.45.482

L. C. Davis, Photoemission from transition metals and their compounds, Journal of Applied Physics, vol.52, issue.51, p.25, 1986.
DOI : 10.1103/PhysRevLett.52.152

P. Kuiper, G. Kruizinga, J. Ghijsen, G. A. Sawatzky, and H. Verweij, and Their Magnetic Behavior, Physical Review Letters, vol.65, issue.2, p.221, 1989.
DOI : 10.1139/p87-201

P. A. Cox, The Transition Metal Oxides, 1992.

S. Hiifner, J. Osterwalder, T. Riesterer, and F. Hulliger, Solid State Comm, J. Phys, vol.52, issue.5t972, p.191629, 1984.

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas, Physical Review, vol.80, issue.3B, pp.864-71, 1964.
DOI : 10.1088/0370-1328/80/5/307

L. Hedin and S. Lundqvist, Solid State Physics, p.8, 1969.

L. Hedin and B. I. Lundqvist, Explicit local exchange-correlation potentials, Journal of Physics C: Solid State Physics, vol.4, issue.14, pp.2064-83, 1971.
DOI : 10.1088/0022-3719/4/14/022

URL : http://yjsy.xmu.edu.cn/CN/Uploads/888fab9b-b2e3-4571-90f1-d8313174c5bd/WebWork/01jpc4-2064-HL-Vxc.pdf

J. C. Slater, Exchange in Spin-Polarized Energy Bands, Physical Review, vol.99, issue.2, pp.658-69, 1968.
DOI : 10.1103/PhysRev.99.500

J. C. Slater, Energy???Band Theory of Magnetism, Journal of Applied Physics, vol.39, issue.2, pp.761-768, 1968.
DOI : 10.1088/0370-1298/62/7/303

R. Podloucky, R. Zeller, and P. H. Dederichs, 15) = -Ru, cos I tX*lV1 HR(7,15) = -R., cos !r1, Phys. Rev, vol.8225, pp.5777-5783, 1980.

. Hr, 15) = In.r.o, ltlx*vy HR(9,15) = ***

. Hr, 15) = -Ru. cos I tlx*v) * n., [.o, !rtx*v*zz) + cos )av-x*zz>

. -nr, os j trx*lv-zZ) + cos )ttx-v*zlzl)

. Hr, 16) = -R., cos I tlx*vl HR(6,16) = -R., cos !r{X*V*ZZ)

. Hr, 16) = !, nur.or I tx*lv1 HR(e,16) = f **.o, l{x*rv

. Hr, 16) = 111q3 17) = -Ru, cos I tX*fV

. Hr, = -R", cos I tlx*vy HR(8, t7) = -R., cos )tx*v*zz's HR(lo, t7) = -R.. cos ){x*v*zz) + Ree, pp.2-2

. Hr, 26)= pza sin j {x*v -2:z) +or, [rtn ){lx*lv*zZ) + sin !rtz*-v-zz>)

. Ht, 24) = #.*r"sin(X+Z) +,f2 Rrosin(y+Z)

. Ht, 26) = #.*r"sin(X+Z) +,fz Rrosin(X+y)

H. Rfz, 19) = #.RAE sin(y+z1 + {2 Rr. sin(X+y) ^f?, H(13,20) = #*r" sin(X+Z) + rf2 Rru sin(X+y) ^f't HI, 21) = f, Rror (sin(X+Z) + sin(y+Z))

. Hr, 26) = Rse [r" I (x-3y+22)+ sin j <t

. Hr, 21) = l*nrsin ltx-r)

. Hr, 22) = f *r"sin j tx-v)

. Hr, 25) =-Rsrsin jtx-v)+Rrz lrr âtx-y)-sin j (x+v-zl)

*. Nr, [rin !{x*v-zz) + sin !r{x-tv*zz) -sin )<tx-v-zz>) * sin lrex*lv*zz

. Hr, 14) = ttr(4,26) --R' sin j {x+v -22) +*r, [r. !r{x*v-zz) + sin )tx-lv.zzl)

. Hr, 14) = -+*, [rtn I trx*vy -sin I t**rtl

*. Nu, [sin ){xrvrzz) + sin )u-tv-zz) -sin lrOx-v*zzl) * sin )ex*lv-zzy H(5,15) = Rez sin I G+fV

. Hr, E,16) =-à*.rsin jtx+rv) ^h

. Hr, 16) = -TRfi sin I tx*lv)