Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

LEANDRO M. LIBORIO; C. G. SANCHEZ; ANTHONY T. PAXTON; MICHAEL W. FINNIS

JOURNAL OF PHYSICS CONDENSED MATTER

Institute of Physics

Año: 2005 vol. 17 p. 223 - 230

0953-8984

 We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf. Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye’s experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide. (Índice de impacto: 2.049 segun edicion 2004 del Journal Scitation Reports Science Edition de  ISI Thompson Sientific)