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

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

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Rev. 141, 789 (1966). 17. L. Ley, S. Kowalcyzk, R. A. Shirley, Phys. Rev. Lett. 29, 1088 (1972). D. E. Eastman, Phys. Rev. Lett. 29, 1508 (1972). 18. J. Callaway, "Quantum Theory of the Solid State"~Academic Press, New York (1974), part A. 19. T. E. E. Van Doren, Int. J. Quant. Chem. 18, 317 (1980). 20. G. Gordon, J. Math. Phys. 9, 655 (1968); J. Chem. Phys. 48, 3929 (1968). 21. E. E. T. Devreese, Inst. Phys. Conf. Ser. 43, 685 (1979). E. E. T. Stat. Sol. (b) 93, 483 (1979). 22. E. T. Devreese, Phys.

In the semiconductor systems it has been possible to go beyond these considerations and to calculate various energies for distortion of the lattice [7,14,19]. The recent success has been achieved by carrying out direct calculations treating the distorted structures as new crystals. It is feasible to calculate the energies accurately enough that small energy differences can be determined. In this way harmonic phonon energies [7,10,14] and anharmonic terms [7,11,12, 14] have been calculated. Again, the primary example is Si with the most important result being the low TA(X)[7,10,14] and TA(L)[10]modes.

Lett. 45 : 1004 (1980). J. Baur, K. Maschke and A. Ba1dereschi, Solid State Commun. 39 : 1297 (1981). C. Martin and J. Rev. L. Rev. 126 : 413 (1962); N. Rev. 129 : 62 (1963). M. H. M. Rev. A. Lorentz, "The Theory of E1etrons", Dover, New York (1952). Y. Phys. 49 : 37 (1973). P. L. Rev. W. Vinsome and D. Richardson, J. Phys. C4 2650 (1971). K. Shindo and H. Soc. Japan 43 : 899 (1977). A. Ba1dereschi and E. Tosatti, Phys. Rev. B 17 : 4710 (1978). R. Resta and A. Ba1dereschi, Phys. Rev. B23 : 6615 (1981).

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