Chemical Physics Letters, Vol.493, No.4-6, 263-268, 2010
First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3
First-principles computational techniques are employed for computing the second-order elastic constants ( SOEC) and equations of state for the tetragonal phase of BaTiO3. 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. (C) 2010 Elsevier B. V. All rights reserved.