New PDF release: AB Initio Calculation of Phonon Spectra

By A. Baldereschi, R. Resta (auth.), J. T. Devreese, V. E. Van Doren, P. E. Van Camp (eds.)

ISBN-10: 1461335639

ISBN-13: 9781461335634

ISBN-10: 1461335655

ISBN-13: 9781461335658

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Comm. 35,857 (1980). ~E. E. T. Devreese, Int. J. Quant. Chem. 18, 615 (1980). 24. E. E. T. Devreese, in "Recent Advances in the Quantum Theory of Polymers", ed. M. Andre (Lecture Notes in Physics, Springer Verlag (1980», vol. 113, p. 224. 25. E. E. T. Devreese, in "Recent developments in Condensed Matter Physics", eds. T. F. E. Van Doren, J. Van Royen, Plenum, New York (1981), vol. 4, p. 133. 26. C. Phillips, "Covalent Bonding in Crystals, Molecules and Polymers", Chicago University Press (1969).

The structure of semiconductor surfaces [8,17] and interfaces [11,18]. The primary purpose of the paper is to discuss relations among different methods of calculation that can be used to develop the most efficient and physically meaningful techniques. This is discussed in Section IV where we compare and contrast two methods: 1) the "direct" method [7-14,19] where independent self-consistent 51 STRUCTURAL ENERGIES OF SEMICONDUCTORS solutions for different atomic positions are compared directly and 2) the perturbation (or dielectric function £) method [20-25] in which the self-consistent solutions for small displacements from equilibrium can be simplified by linearization of the equations.

18 : 317 (1980). A. M. Martin, Phys. Rev. Lett. 28, 446 (1972); W. J. Lett. G. R. L. Lett. E. Rev. B12 : 1487 (1975). M. Bertoni, V. Borto1ani, C. Calandra and E. Tosatti, Phys. Rev. K. P. L. Rev. L. Rev. B9 : 4475 (1974); K. S. Rev. D. C. Phys. C9 : 3583 (1976); F. Phys. E. E. T. Rev. B17 : 2043 (1978); R. Car and A. Ser. No 43 : 407 (1979). E. E. T. Rev. B24 : 1096 (1981). W. J. Soc. Japan 49 Supp1. A : 69 (1980). D. M. Lifshitz, "E1~ctrodynamics of Continous Media", Pergamon, Oxford (1960) : 45.

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AB Initio Calculation of Phonon Spectra by A. Baldereschi, R. Resta (auth.), J. T. Devreese, V. E. Van Doren, P. E. Van Camp (eds.)

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