System for simulating properties of a material having periodical

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364488, 36446828, 36446803, 36457102, 395 24, 395919, 395920, G06G 748

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056943431

ABSTRACT:
A design system is provided for simulating and analyzing the properties of a periodically structured material such as a semiconductor or a superconductor to develop a novel periodically structured material. In the design system of the present invention, an overlap integral between Bloch functions, .psi..sub.m (k.sub.A) and .psi..sub.i (k.sub.B), for two adjacent wave number vectors, k.sub.A and k.sub.B, in Brillouin zone is found as S.sub.im =<.psi..sub.i (k.sub.B).vertline..psi..sub.m (k.sub.A)> whereby a matching degree in terms of symmetrical nature of the Bloch functions, .psi..sub.m (k.sub.A) and .psi..sub.i (k.sub.B), can be quantitatively estimated. Accordingly, if the band array operation matrix, ##EQU1## is diagonalized to find an eigenvalue, .gamma..sub.p and an eigenvector, U.sub.np, then there can be found from .gamma..sub.p and U.sub.np the Bloch functions in a one-to-one relation with two adjacent wave number vectors, k.sub.A and k.sub.B : ##EQU2## such that energy bands are in one-to-one relation with each wave number vector.

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"Quantum Chemistry Aided Design of Organic Polymers", Jean-Marie Andre et al., World Scientific Lecture and Course Notes in Chemistry-vol. 2, pp. 131 and 133 Jan. 1991.
"On the Need for Computing Derivatives of Energy Bands in Band Structure Calculations", J.M. Andre et al., Chemical Physics Letters, vol. 14, No. 4, 15 Jun. 1972, pp. 485-488.

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