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Volumn 43, Issue 2, 1991, Pages 1455-1462

Local-density approximation: Cohesion in the transition metals and sd promotion in the transition-metal atoms

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010723884 PISSN: 01631829 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevB.43.1455 Document Type: Article

Times cited : (28)

References (20)

2
- 84931500848
- C. E. Moore, Atomic Energy Table, Natl. Bur. Stand. (U.S.) Circ. No. XX (U.S. GPO, Washington, D.C., 1971), Vol. 35.

4
- 0000298616
- (1985) Phys. Rev. B , vol.31 , pp. 7588
- Gunnarsson, O.¹ Jones, R.O.²

5
- 0012030381
- (1978) J. Chem. Phys. , vol.68 , pp. 3316
- Harris, J.¹ Jones, R.O.²

8
- 35949010175
- (1990) Phys. Rev. A , vol.41 , pp. 4690
- Wang, Y.J.¹ Davenport, J.W.²

9
- 84931500847
- As a practical matter is desirable to deal with only those multiplet levels having highest spin, rather than averaging over all the multiplets of some given configuration. This is because experimental values for the energetically low-lying high-spin terms are generally identified and listed (see Ref. 2), while those for low spin are often not observed (and, when seen and listed, can sometimes have their identification questioned). The problem is particularly severe in the middle of a transition-metal row. Among the 4d elements, Nb and Mo have eight and Tc seven low-spin multiplet levels which are not tabulated for their dn-1s configurations. For Nb and Tc this is about half of all the atom's levels. Crude estimates can be made for the positions of these missing levels with the resulting estimate of the energy of configuration's center of gravity having an uncertainty of several tenths of an eV.

11
- 84931500846
- For comparisons of the effects on Hcoh on going from a non- relativistic to a relativistic treatment see Elsässer et al.. (Ref. 11).

12
- 0000261924
- W;
- (1984) Phys. Rev. B , vol.30 , pp. 561
- Jansen, H.J.F.¹ Freeman, A.J.²

15
- 0001722643
- (1986) Phys. Rev. B , vol.33 , pp. 823
- Mattheiss, L.F.¹ Hamann, D.R.²

17
- 33744579936
- Relativistic effects on ground state properties of 4d and 5d transition metals
- (1990) Journal of Physics: Condensed Matter , vol.2 , pp. 4371
- Elsässer, C.¹ Takeuchi, N.² Ho, K.M.³ Chan, C.T.⁴ Braun, P.⁵ Fähnle, M.⁶

20
- 0001020941
- (1980) Phys. Rev. B , vol.21 , pp. 3245
- Eberhardt, W.¹ Plummer, E.W.²

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