Abstract
As the crystal is strained, the energy changes in a nearly harmonic fashion. From this energy-strain relationship, the elastic constants are determined. First-principles computational techniques are employed for computing the second-order elastic constants (SOEC) and equations of state for the tetragonal phase of BaTiO 3 . The bulk modulus is computed by two independent methods and compared with experiment. A variety of potentials and basis sets are used. The impact on the computational values due to the potentials, basis sets, and the crystalline geometry optimization is discussed.
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