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11 May 2002: Yun et al. [19]. 1991. Seebeck(e). Open and closed. 0.01. 0.24, 500. ... Flow-type(d). closed. 0.1. 1.2, 440. Ota et al. [24]. 1992. Flow-type.

28 Oct 2002: Springborg M 2001 Chem. Phys. Lett. 339, 389. 24. ... Paine RT and Sneddon LG 1994 CHEMTECH 24 29. 35.

31 Oct 2002: Johns Hopkins University Press, Baltimore, 1996). 24.

29 Oct 2002: Next: About this document. Up: Total-energy calculations on a Previous: Basis for the fine. Bibliography. Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., and Joannopolous, J. D.,. Rev. Mod. Phys. 64 (1992) 1045. Kohn, W. and Sham, L. J.,.

31 Oct 2002: J. Quantum Chem. 65, 453 (1997). 24.

28 Oct 2002: R. T. Paine and L. G. Sneddon, CHEMTECH 24, 29 (1994).

31 Oct 2002: Next: Results of the calculations Up: First-principles density-functional calculations using Previous: Origin of the basis.. Density-functional calculations. The Kohn-Sham (KS) equation for an. -electron system is[. (6). where. are the KS

28 Oct 2002: BN systems. Benzene. 2.24. 1.99. Borazine. PPV. 2.22. 1.98. PVB. PPP.

28 Oct 2002: Next: Why boron nitride polymers? Up: Material design from first Previous: Material design from first. Introduction. Recent advances in synthesis and nanofabrication technologies have dramatically broadened the range of materials that can be

31 Oct 2002: Next: Charge density and total Up: Nonorthogonal generalized Wannier function Previous: Nonorthogonal generalized Wannier function. Introduction. The pseudopotential plane-wave method for density-functional theory (DFT) calculations has been