Abstract
Abstract We employ the spin-polarized generalized gradient approximation within the density functional theory to investigate the equation of state, magnetism and elastic constant of cubic ACrO3 (A=Pb, Ca, Sr, and Ba) perovskite. The antiferromagnetic phase is the most stable state at zero pressure. Under pressure, the ferromagnetic state will transform to the non-magnetic state. Considering the effect of magnetism, the equilibrium lattice constant, the bulk modulus and the high pressure equations of state agree well with the available experiments. By using the energy-strain method, the predicted elastic properties are satisfactory.
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