A first-principles study of elastic properties of alkali-metal oxides

The elastic constants, uniaxial compression moduli, other anisotropic factors of single crystals of oxides, peroxides, superperoxides, and ozonides of lithium, sodium, potassium, and rubidium in the equilibrium geometry and elastic moduli: a compression modulus, a shear modulus, the Young modulus, and the Poisson ratio of their aggregate complexes – polycrystals ‒ are calculated in the local and gradient approximation of the electron density functional theory in the basis of a linear combination of atomic orbitals using a CRYSTAL06 package. The elastic moduli are used to estimate the velocity of sound and the Debye and melting temperatures. The results of calculations are compared with the data obtained elsewhere and ordinary laws of elastic properties of oxides are found.