Within the framework of a solid-on-solid model that incorporates nearest- (epsilon) and next-nearest-neighbor (delta) interactions we have determined the free energy of the high-symmetry steps on a (001) surface of a cubic crystal. We have found a simple expression that allows one to determine the thermal roughening temperature TR of a (001) surface (2e¿(epsilon/2+delta)/kbTR¿e¿(epsilon+2delta)/kbTR+2e¿(epsilon+delta)/kbTR=1). In a more refined analysis we have explicitly included step-edge overhangs. This results in a slightly lower thermal roughening temperature. Our results are also applicable to the two-dimensional Ising spin system.
|Number of pages||113412|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 2005|