Abstract
The structural, vibrational, and elastic properties of La2CuO4 are calculated using a model for calculating the energy of the crystal based on interionic potentials with the multiparticle Jahn-Teller contribution included explicitly. The microscopic reasons for the structural instability of the La2CuO4 lattice relative to rotations of the oxygen octahedra are investigated. A structural phase transition from the orthorhombic phase (space group D2h18) into the tetragonal phase (space group D4h17) under hydrostatic compression of an La2−xSrxCuO4 crystal is modeled. The (P,x) structural phase diagram for La2−xSrxCuO4 is constructed.
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