-
1
-
-
0028319355
-
-
E.g. D. Fincham, W. C. Mackrodt and P. J. Mitchell, J. Phys. Condens. Matter, 1994, 6, 393.
-
(1994)
J. Phys. Condens. Matter
, vol.6
, pp. 393
-
-
Fincham, D.1
Mackrodt, W.C.2
Mitchell, P.J.3
-
2
-
-
0001118139
-
-
E.g. G. D. Barrera, M. B. Taylor, N. L. Allan, T. H. K. Barron, L. N. Kantorovich and W. C. Mackrodt, J. Chem. Phys., 1997, 107, 4337.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 4337
-
-
Barrera, G.D.1
Taylor, M.B.2
Allan, N.L.3
Barron, T.H.K.4
Kantorovich, L.N.5
Mackrodt, W.C.6
-
6
-
-
2742574324
-
-
Strictly constant lattice parameter in situations where the number of lattice sites changes
-
Strictly constant lattice parameter in situations where the number of lattice sites changes.
-
-
-
-
7
-
-
0001630232
-
-
E.g. N. L. Allan, W. C. Mackrodt and M. Leslie, Adv. Ceram., 1987, 23, 257.
-
(1987)
Adv. Ceram.
, vol.23
, pp. 257
-
-
Allan, N.L.1
Mackrodt, W.C.2
Leslie, M.3
-
9
-
-
0029776585
-
-
A. Pavese, M. Catti, S. C. Parker and A. Wall, Phys. Chem. Miner, 1996, 23, 89.
-
(1996)
Phys. Chem. Miner
, vol.23
, pp. 89
-
-
Pavese, A.1
Catti, M.2
Parker, S.C.3
Wall, A.4
-
16
-
-
0042668223
-
-
If details of low-temperature behaviour are required, finer grids can be used as q = 0 is approached; see, e.g. T. H. K. Barron and A. Pasternak, J. Phys. C, 1987, 20, 215.
-
(1987)
J. Phys. C
, vol.20
, pp. 215
-
-
Barron, T.H.K.1
Pasternak, A.2
-
17
-
-
0013644417
-
-
T. H. K. Barron, T G. Gibbons and R. W. Munn, J. Phys. C, 1971, 4, 2805.
-
(1971)
J. Phys. C
, vol.4
, pp. 2805
-
-
Barron, T.H.K.1
Gibbons, T.G.2
Munn, R.W.3
-
21
-
-
0000540579
-
-
G. D Barrera, M. B. Taylor, N. L. Allan and T. H. K. Barron, Phys. Rev. B, 1997, 56, 14 380.
-
(1997)
Phys. Rev. B
, vol.56
, pp. 14380
-
-
Barrera, G.D.1
Taylor, M.B.2
Allan, N.L.3
Barron, T.H.K.4
-
22
-
-
0001202664
-
-
Second derivatives of the frequencies (not needed in the present application) require second-order perturbation theory. Application to ionic crystals is discussed by L. N. Kantorovich, Phys. Rev. B, 1995, 51, 3520; 3535.
-
(1995)
Phys. Rev. B
, vol.51
, pp. 3520
-
-
Kantorovich, L.N.1
-
23
-
-
0013642597
-
-
ed., J. L. Mohamed and J. E. Walsh, Clarendon Press, Oxford
-
P. J. Harley, in Numerical Algorithms, ed., J. L. Mohamed and J. E. Walsh, Clarendon Press, Oxford, 1986, p. 239.
-
(1986)
Numerical Algorithms
, pp. 239
-
-
Harley, P.J.1
-
24
-
-
0004161838
-
-
Cambridge University Press, Cambridge, 2nd edn.
-
W. H. Press, S. A. Teukolsky, W. T. Vetterhng and B. P Flannery, Numerical Recipes in Fortran, Cambridge University Press, Cambridge, 2nd edn., 1992, p. 420.
-
(1992)
Numerical Recipes in Fortran
, pp. 420
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterhng, W.T.3
Flannery, B.P.4
-
25
-
-
36449003092
-
-
N. L. Allan, M. Braithwaite, D. L. Cooper, W. C. Mackrodt and S. C. Wright, J. Chem. Phys., 1991, 95, 6792.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 6792
-
-
Allan, N.L.1
Braithwaite, M.2
Cooper, D.L.3
Mackrodt, W.C.4
Wright, S.C.5
-
26
-
-
2742514901
-
-
C. R. A. Catlow, J. Corish, P. W. M. Jacobs and A. B. Lidiard, J. Phys C, 1981, 14, L125.
-
(1981)
J. Phys C
, vol.14
-
-
Catlow, C.R.A.1
Corish, J.2
Jacobs, P.W.M.3
Lidiard, A.B.4
-
28
-
-
25744437170
-
-
E.g. J. Corish, C. R. A. Catlow and P. W. M. Jacobs, J. Phys. Lett., 1981, 42, L372; P. W. M. Jacobs, J. Corish and B. A. Devlin, Photogr. Sci. Eng., 1982, 26, 50.
-
(1981)
J. Phys. Lett.
, vol.42
-
-
Corish, J.1
Catlow, C.R.A.2
Jacobs, P.W.M.3
-
29
-
-
0019937903
-
-
E.g. J. Corish, C. R. A. Catlow and P. W. M. Jacobs, J. Phys. Lett., 1981, 42, L372; P. W. M. Jacobs, J. Corish and B. A. Devlin, Photogr. Sci. Eng., 1982, 26, 50.
-
(1982)
Photogr. Sci. Eng.
, vol.26
, pp. 50
-
-
Jacobs, P.W.M.1
Corish, J.2
Devlin, B.A.3
-
30
-
-
0022128714
-
-
The potentials are taken from the consistent set of Buckingham potentials for the alkaline-earth metal oxides given by M. J. L. Sangster and A. M. Stoneham, Philos. Mag. B, 1985, 52, 717; we have extended the cut-off to 9 Å.
-
(1985)
Philos. Mag. B
, vol.52
, pp. 717
-
-
Sangster, M.J.L.1
Stoneham, A.M.2
-
31
-
-
0001417603
-
-
references therein
-
N. L. Allan, T. H. K. Barron and J. A. O. Bruno, J. Chem. Phys., 1996, 105, 8300 and references therein.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8300
-
-
Allan, N.L.1
Barron, T.H.K.2
Bruno, J.A.O.3
-
32
-
-
2742577545
-
-
in press
-
R. M. Fracchia, G. D. Barrera, N. L. Allan, T H. K. Barron and W. C. Mackrodt, J. Phys. Chem. Solids, in press.
-
J. Phys. Chem. Solids
-
-
Fracchia, R.M.1
Barrera, G.D.2
Allan, N.L.3
Barron, T.H.K.4
Mackrodt, W.C.5
|