First Principles Study Of Boron Segregation On The Si(111)(Root 3 X Root 3)R30 Degrees Surface

Segregation of boron on Si(111)(root 3 x root 3)R30 degrees surface has been studied using the periodical calculations within the local density approximation. The obtained segregation energy (enthalpy) of about -1.9 eV is close to the published data of experimental studies and previous cluster semiempirical calculations. The influence of plane-wave basis set cutoff energy and the slab unit cell depth on the value of segregation energy has been investigated.