Mechanical properties of the quasi-one-dimensional antiferromagnet Cu(en)(H2O)(2)SO4

Abstract

The density functional theory was used to calculate elastic tensor for the quasi-one-dimensional anti-ferromagnetic compound Cu(en)(H2O)(2)SO4, with en = C2H8N2. The bulk, shear, Young moduli, Poisson ratio, and elastic anisotropy were determined for the polycrystalline Cu(en)(H2O)(2)SO4 by employing the Hill averaging of the single crystal elastic constants. They were compared to the respective quantities for other low-dimensional magnetic systems. The Cu(en)(H2O)(2)SO4 compound is predicted to be soft and ductile. We have also estimated the Debye temperature for the Cu(en)(H2O)(2)SO4 single crystal by using the sound velocities obtained from the calculated elastic constants.