The low-temperature structure of LiSH

Phase Transitions

Volumn 76, Issue 1-2, 2003, Pages 187-195

  Winkler, Björn ^a   Hytha, Marek ^a,c   Milman, Victor ^b  

^a UNIVERSITY OF KIEL   (Germany)

^b Accelrys Limited UK   (United Kingdom)

^c INSTITUTE OF PHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COOLING; ELASTICITY; LOW TEMPERATURE EFFECTS; ORDER DISORDER TRANSITIONS; PROBABILITY DENSITY FUNCTION; TEMPERATURE DISTRIBUTION;

DENSITY FUNCTIONAL THEORY; ELASTIC PROPERTIES; TEMPERATURE STRUCTURE;

LITHIUM COMPOUNDS;

EID: 33746350426     PISSN: 01411594     EISSN: 10290338     Source Type: Journal    
DOI: 10.1080/0141159031000076138     Document Type: Article

References (24)

1. Bachelet, G.B., Hamann, D.R. and M. Schlüter (1982). Pseudopotentials that work: from H to Pu. Physical Review, B26, 4199-4228.
2. Beckenkamp, K., Lutz, H.D., Jacobs, H. and U. Metzner (1991). Lattice vibration spectra. Part LXIV. Raman spectroscopic study of lithium hydrogensulfide LiSH: dynamic disorder and order-disorder phase transition. Journal of Molecular Structure, 245, 203-213.
3. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Wong, M.W., Foresman, J.B., Robb, M.A., Head-Gordon, M., Replogle, E.S., Gomperts, R., Andres, J.L., Raghavachari, K., Binkley, J.S., Gonzalez, C., Martin, R.L., Fox, D.J., Defrees, D.J., Baker, J., Stewart, J.J.P. and Pople, J.A. (1992), Gaussian 92/DFT, Revision G.1.
4. 2. Physical Review B, 53, 957-960.
5. Hamann, D.R. (1996). Generalized gradient theory for silica phase transitions. Physical Review Letters, 76, 660-663.
6. Hammer, B., Jacobsen, K.W. and Norskov, J.K. (1993). Role of nonlocal exchange-correlation in activated adsorption. Physical Review Letters, 70, 3971-3974.
7. Hohenberg, P. and Kohn, W. (1964). Inhomogeneous electron gas. Physical Review, 136, B864-B871.
8. Jacobs, H. (2001). Pers. Comm.
9. Jacobs, H., Kirchgässner, R. and Bock, J. (1989). Darstellung and Kristallstruktur von Lithiumhydrogensulfid, LiSH. Zeitschrift für anorganische und allgemeine Chemie, 569, 111-116.
10. Kleinman, L. and Bylander, D.M. (1982). Efficacious form for model pseudopotentials. Physical Review Letters, 48, 1425-1428.
11. Kresse, G. and Hafner, J. (1994). Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. Journal of Physics: Condensed Matter, 6, 8245-8257.
12. Leung, T.C., Chan, C.T. and Harmon, B.N. (1991). Ground-state properties of Fe, Co, Ni and their monoxides: results of the generalized gradient approximation. Physical Review B, 44, 2923-2927.
13. Milman, V. and Warren, M.C. (2001). Elasticity of hexagonal BeO. Journal of Physics: Condensed Matter, 13, 241-251.
14. Milman, V. and Winkler, B. (2001). Prediction of hydrogen positions in complex structures. Zeitschrift für Kristallographie, 216, 99-104.
15. Milman, V., Winkler, B., White, J.A., Pickard, C.J., Payne, M.C., Akhmatskaya, E.V. and Nobes, R.H. (2000). Electronic structure, properties, and phase stabilities of inorganic crystals: a pseudopotential plane-wave study. International Journal of Quantum Chemistry, 77, 895-910.
16. MSI (1998). CASTEP User Guide.
17. Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A. and Johannopoulos, J.D. (1992). Iterative minimisation techniques for ab initio total energy calculations - molecular dynamics and conjugate gradients. Review of Modern Physics, 64, 1045-1097.
18. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J. and Fiolhais, C. (1992). Atoms, molecules, solids and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review, B46, 6671-6687.
19. Sanchez-Portal, D., Artacho, E. and Soler, J.M. (1996). Analysis of atomic orbital basis sets from the projection of plane-wave results. Journal of Physics: Condensed Matter, 8, 3859-3880.
20. Segall, M.D., Shah, R., Pickard, C.J. and Payne, M.C. (1996). Population analysis of planewave electronic structure calculations of bulk materials. Physical Review B, 54, 16317-16320.
21. Stokes, H.T. and Hatch, D.M. (1998). Isotropy Subgroups of the 230 Crystallographic Space Groups. World Scientific, Singapore.
22. Vanderbilt, D. (1990). Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review, B41, 7892-7895.
23. Winkler, B. (1999). Introduction to computational crystallography. Zeitschrift für Kristallographie, 214, 506-527.
24. 2-carbon framework structures and their properties. Chemical Physics Letters, 337, 36-42.