-
2
-
-
11944256577
-
-
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
-
(1992)
Rev. Mod. Phys.
, vol.64
, pp. 1045
-
-
Payne, M.1
Teter, M.2
Allan, D.3
Arias, T.4
Joannopoulos, J.5
-
5
-
-
33744691386
-
-
I used the Ceperley-Alder results for the correlation energy, as given by the parametrization by Perdew and Zunger: D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 566
-
-
Ceperley, D.1
Alder, B.2
-
9
-
-
26544480072
-
-
E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rev. B 26, 4571 (1982).
-
(1982)
Phys. Rev. B
, vol.26
, pp. 4571
-
-
Wimmer, E.1
Krakauer, H.2
Weinert, M.3
Freeman, A.4
-
19
-
-
36149012924
-
-
S. L. Adler, Phys. Rev. 126, 413 (1962).
-
(1962)
Phys. Rev.
, vol.126
, pp. 413
-
-
Adler, S.1
-
25
-
-
0000152377
-
-
E. L. Shirley, L. J. Terminello, A. Santoni and F. J. Himpsel, Phys. Rev. B 51, 13t614 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 13614
-
-
Shirley, E.1
Terminello, L.2
Santoni, A.3
Himpsel, F.4
-
26
-
-
0001670154
-
-
E. L. Shirley, L. J. Terminello, J. E. Klepeis and F. J. Himpsel, Phys. Rev. B 53, 10t296 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 10296
-
-
Shirley, E.1
Terminello, L.2
Klepeis, J.3
Himpsel, F.4
-
27
-
-
0000487379
-
-
I included spin-orbit effects according to L. Kleinman, Phys. Rev. B 21, 2630 (1980).
-
(1980)
Phys. Rev. B
, vol.21
, pp. 2630
-
-
Kleinman, L.1
-
28
-
-
24544460330
-
-
Otherwise, I generated pseudopotentials of Hamann-Schlüter-Chiang type, using Vanderbilt cutoff functions, separable, with three projector energies per channel, rigorous transferability testing, and core-valence exchange and correlation effects treated in the core-polarization-potential framework: D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1989).
-
(1989)
Phys. Rev. Lett.
, vol.43
, pp. 1494
-
-
Hamann, D.1
Schlüter, M.2
Chiang, C.3
-
33
-
-
11744288931
-
-
for LiF, I used results in Ref. 15; for (Formula presented), I used results in Ref. 13
-
for h-BN, I used results from X. Blase, A. Rubio, S. G. Louie and M. L. Cohen, Phys. Rev. B 51, 6868 (1995); for LiF, I used results in Ref. 15; for (Formula presented), I used results in Ref. 13.
-
(1995)
Phys. Rev. B
, vol.51
, pp. 6868
-
-
Blase, X.1
Rubio, A.2
Louie, S.3
Cohen, M.4
-
34
-
-
33645885675
-
-
I used the preconditioned, conjugate-gradient approach, using the diagonal preconditioner found in M. P. Teter, M. C. Payne and D. C. Allan, Phys. Rev. B 40, 12t255 (1989), for one-electron Hamiltonian diagonalization only.
-
(1989)
Phys. Rev. B
, vol.40
, pp. 12255
-
-
Teter, M.1
Payne, M.2
Allan, D.3
|