Nonsphericity of Atomic Wave Functions in the Theory
of Peierls-Type Structural Phase Transition

A. L. Semenov

Ul’yanovsk State University, Ul’yanovsk, 432700 Russia

e-mail: semenov@quant.ulsu.ru

Received February 15, 2000

Abstract—A theory of Peierls-type metal–semiconductor phase transition has been developed. The proposed
model accounts for the cubic anharmonicity of interatomic interaction and the nonsphericity of atomic wave
functions of electronic quantum states. The wave function overlapping results in the formation of a quasi-one-
dimensional Peierls band in the electronic spectrum of the system. It is shown that structural transformations
of the crystal lattice upon the phase transition represent a pairwise approach of atoms along the crystal axis C
and a uniform strain of atomic chains taking on a zigzag shape. The theoretical results obtained are applied
tothe interpretation of experimental data on the metal–semiconductor phase transition in vanadium dioxide.
© 2000 MAIK “Nauka/Interperiodica”.

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