Exchange couplings calculation in A2CrMoO6(A= Sr, Ca) Double Perovskites

Exchange couplings in A2CrMoO6 (A = Sr, Ca) Double Perovskites have been calculated for the first time by using a Monte Carlo Simulation and a relation between internal energy per site and magnetization per site. This work shows how effects of A-site substitution could be captured by an overall scaling factor 'alpha', which allows to deduce a numerical estimation of exchange couplings in question. Thermal dependence of magnetization per site, magnetic susceptibility, internal energy per site and specific heat have been investigated. Super Exchange coupling has been found equal to −7,488meV in the presence of Sr and −1,977meV in the presence of Ca. Double Exchange couplings corresponding respectively to Cr and Mo sublattices have been found equal to 17.473meV and 5.611meV in the presence of Sr and 4.614meV and 1.481meV in the presence of Ca. Internal energy per site for both materials at low temperatures has been given.