Bibliography

1

K. Suenaga, E. Sandré, C. Colliex, C.J. Pickard, H. Kataura, and S. Iijima.

EELS investigation of electron states in isolated carbon nanostructures.
Physical Review Letters, 2000. (Submitted).

2

Chris J. Pickard and Francesco Mauri.

All-electron magnetic response with pseudopotentials: NMR chemical shifts.
Physical Review B, 2000. (Submitted).

3

V. Milman, E.V. Akhmatskaya, R.H. Nobes, B. Winkler, C.J. Pickard, and J.A. White.

Systematic ab initio study of the compressibility of silicate garnets.
Acta Crystallographica, 2000. (Accepted).

4

Björn Winkler, Marek Hytha, Chris Pickard, Victor Milman, Michele Warren, and Matthew Segall.

Theoretical investigation of bonding in diaspore.
European Journal of Mineralogy, 2000. (Accepted).

5

R.H. Nobes, E.V. Akhmatskaya, V. Milman, B. Winkler, and C.J. Pickard.

Structure and properties of aluminosilicate garnets and katoite: an ab initio study.
Computational Materials Science, 17:141-145, 2000.

6

V. Milman, B. Winkler, R.H. Nobes, E.V. Akhmatskaya, C.J. Pickard, and J.A. White.

Garnets: Structure, compressibility, dynamics and disorder.
Journal of Metals, 52:22-25, July 2000.

7

Chris J. Pickard, Björn Winkler, Roger K. Chen, M.C. Payne, M.H. Lee, J.S. Lin, J.A. White, V. Milman, and David Vanderbilt.

Structural properties of lanthanide and actinide containing compounds within the planewave pseudopotential approach.
Physical Review Letters, 85(24):5122-5125, December 2000.

8

Björn Winkler, Chris J. Pickard, Victor Milman, and Georg Thimm.

Systematic prediction of crystal structures and its application to sp²-carbon polymorphs.
Chemical Physics Letters, 2000. (Accepted).

9

V. Milman, R.H. Nobes, E.V. Akhmatskaya, B. Winkler, J.A. White, and C.J. Pickard.

An ab initio study of structure and compressibility of garnets.
Proceedings Second International Alloy Conference, 2000. (To appear).

10

Éric Sandé, C.J. Pickard, and C. Colliex.

What are the possible structures of CN_x coupounds? The example of C₃N.
Chemical Physics Letters, 325:53-60, July 2000.

11

C.J. Pickard and M.C. Payne.

Second order k.p perturbation theory with Vanderbilt pseudopotentials and plane-waves.
Physical Review B, 62(7):4383-4388, August 2000.

12

V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatskaya, and R.H. Nobes.

Electronic structure, properties and phase stability of inorganic crystals: The pseudopotential plane-wave approach.
International Journal of Quantum Chemistry, 77:895-910, 2000.

13

Björn Winkler, Michael Chall, Chris J. Pickard, Victor Milman, and Jim White.

Structure of Cu₆PbO₈.
Acta Crystallographica B, 56:22-26, 2000.

14

Björn Winkler, Michael Chall, Chris Pickard, and Victor Milman.

A computer simulation study of domain walls in NH₄Cl.
Journal of Physics: Condensed Matter, 12(9):2093-2101, 2000.

15

R.H. Telling, C.J. Pickard, M.C. Payne, and J.E. Field.

The theoretical strength and cleavage of diamond.
Physical Review Letters, 84(22):5160-5163, May 2000.

16

R.H. Nobes, E.V. Akhmatskaya, V. Milman, J.A. White, B. Winkler, and C.J. Pickard.

An ab initio study of hydrogarnets.
American Mineralogist, 85(11-12):1706-1715, 2000.

17

B. Winkler, C.J. Pickard, V. Milman, W.E. Klee, and G.Thimm.

Prediction of a nanoporous sp²-carbon framework structure by combining graph theory with quantum mechanics.
Chemical Physics Letters, 312:536-541, 1999.

18

Jiao Lin, Ming-Hsien Lee, Zhi-Ping Liu, Chuangtian Chen, and Chris J. Pickard.

Mechanism for linear and nonlinear optical effects in beta-BaB₂O₄ crystals.
Physical Review B, 60(19):13380-13389, November 1999.

19

P. Rez, J. R. Alvarez, and C. Pickard.

Calculation of near edge structure.
Ultramicroscopy, 78(1-4):175-183, 1999.

20

C.J. Pickard and M.C. Payne.

Extrapolative approaches to Brillouin-zone integration.
Physical Review B, 59(7):4685-4693, 1999.

21

C. Griewatsch, B. Winkler, V. Milman, and C.J. Pickard.

Prediction of structural parameters and physical properties of CsHSO₃ up to 60 GPa.
Physical Review B, 57(8):4321-4326, 1998.

22

C.J. Pickard and M.C. Payne.

Ab initio EELS: beyond the fingerprint.
In Institute of Physics Conference Series, number 153, pages 179-182, 1997.

23

P. Moreau, C. Pickard, and T. Duguet.

Anisotropy in EELS of TiS₂.
In Institute of Physics Conference Series, number 153, pages 637-640, 1997.

24

M.D. Segall, R. Shah, C.J. Pickard, and M.C. Payne.

Population analysis of plane-wave electronic structure calculations of bulk materials.
Physical Review B, 54(23):16317-16320, 1996.

25

M.D. Segall, C.J. Pickard, R. Shah, and M.C. Payne.

Population analysis in plane wave electronic structure calculations.
Molecular Physics, 89(2):571-577, 1996.

26

C.J. Pickard, M.C. Payne, L.M. Brown, and M.N. Gibbs.

Ab initio EELS with a plane wave basis set.
In Institute of Physics Conference Series, number 147, pages 211-214, 1995.