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CASTEP References

A list of papers published using CASTEP can be found at the Materials Studio website.

Ackland, G. J. "Embrittlement and the Bistable Crystal Structure of Zirconium Hydride", Phys. Rev. Lett., 80, 2233-2236 (1998).

Ackland, G.J.; Warren, M.C.; Clark, S. J. "Practical methods in ab initio lattice dynamics", J. Phys.: Condens. Matter, 9, 7861-7872 (1997).

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Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. "First principles methods using CASTEP", Zeitschrift fuer Kristallographie, 220 (5-6), 567-570 (2005).

Cococcioni, M.; de Gironcoli, S. "Linear response approach to the calculation of the effective interaction parameters in the LDA+U method", Phys. Rev. B, 71, 035105 (2005)

Cocula, V.; Starrost, F.; Watson, S. C.; Carter, E. A. "Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals", J. Chem. Phys., 119, 7659-7671 (2003).

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Deyirmenjian, V. B.; Heine, V.; Payne, M. C.; Milman, V.; Lynden-Bell, R. M.; Finnis, M. W. "Ab Initio Atomistic Simulation of the Strength of Defective Aluminum and Tests of Empirical Force Models", Phys. Rev. B, 52, 15191-15207 (1995).

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Gale, J. D.; Rohl, A. L.; Milman, V.; Warren, M. C. "An ab initio study of the structure and properties of aluminium hydroxide: gibbsite and bayerite", J. Phys. Chem. B, 105, 10236-10242 (2001).

Gao, S-P.; Pickard, C.J.; Payne, M.C.; Zhu, J.; Yuan, J. "Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements", Phys. Rev. B, 77, 115122 (2008).

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Hakala, M.; Puska, M. J.; Nieminen, R. M. "First-principles calculations of interstitial boron in silicon", Phys. Rev. B, 61, 8155-8161 (2000).

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Henkelman, G.; Jónsson, H. "Improved tangent estimate in the nudged elastic band method for finding energy paths and saddle points", J. Chem. Phys., 113, 9978 (2000).

Heyd, J.; Scuseria, G. E.; Ernzerhof, M. "Hybrid functionals based on a screened Coulomb potential", J. Chem. Phys., 118, 8207-8215 (2003).

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Hutter, J. "Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework", J. Chem. Phys., 118, 3928-3934 (2003).

Iniguez, J.; Vanderbilt, D.; Bellaiche, L. "First-principles study of (BiScO3)1-x-(PbTiO3)x piezoelectric alloys", Phys. Rev. B, 67, 224-107 (2003).

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Karki, B. B.; Stixrude, L.; Clark, S. J.; Warren, M. C.; Ackland, G. J.; Crain, J. "Elastic properties of orthorhombic MgSiO3 perovskite at lower mantle pressures", Am. Mineral., 82, 635-638 (1997).

Karki, B. B.; Stixrude, L.; Crain, J. "Ab initio elasticity of three high-pressure polymorphs of silica", Geophys. Res. Lett., 24, 3269-3272 (1997).

Karki, B. B.; Clark, S. J.; Warren, M. C.; Hsueh, H. C.; Ackland, G. J.; Crain, J. "Ab initio elasticity and lattice dynamics of AgGaSe2", J. Phys.: Cond. Matt., 9, 375-380 (1997).

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Marlo, M.; Milman, V. "Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals", Phys. Rev. B, 62, 2899-2907 (2000).

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Milman, V.; Lee, M. H.; Payne, M. C. "Ground-state properties of CoSi2 determined by a total-energy pseudopotential method", Phys. Rev. B, 49, 16300 (1994).

Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. "Electronic structure, properties and phase stability of inorganic crystals: A pseudopotential plane-wave study", Int. J. Quantum Chem., 77, 895-910 (2000).

Milman, V.; Warren, M. C. "Elasticity of hexagonal BeO", J. Phys.: Condens. Matter, 13, 241-245 (2001).

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