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Calculations on a microscopic level are used to explain the experimentally observed negative linear thermal expansion along some directions in a number of crystalline compounds with complicated lattices and anisotropic interactions between atoms. Anomalies in the temperature dependence of the coefficient of linear thermal expansion are analyzed in layered crystals made up of monatomic layers (graphite and graphene nanofilms) and multilayer “sandwiches” (transition metal dichalcogenides), in multilayered crystal structures such as high-temperature superconductors where the anisotropy of the interatomic interactions is not conserved in the long-range order, and in graphene nanotubes. The theoretical calculations are compared with data from x-ray, neutron diffraction, and dilatometric measurements.

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