Temperature-dependent dielectric response of BaTiO3 from first   principles
  Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric constant near the transition from the ferroelectric tetragonal phase to the paraelectric cubic phase. 
Alberto Garcia (Departmento de Fisica Aplicada II, Universidad del   Pais Vasco, Bilbao, Spain) and David Vanderbilt (Depart...