Effect of Al and Ta Impurities on Si Adsorption on (001) and (111) Surfaces of B1-TiN by Yury M. Koroteev, Leonid A. Svyatkin, Sergey O. Ognev, Vyacheslav M. Silkin

“…In the present work, with the help of first-principles calculations of electronic and atomic structure of (001) and (111) surfaces of the Ti_1−x−yAl<i>_x</i>Ta<i>_y</i>N system with adsorbed Si atom and the interatomic bond study apparatus based on the calculation of a crystal orbital Hamilton population and a crystal orbital bond index, the nature of the bonds between adsorbed Si and the N, Ti, Al, and Ta atoms of the Ti_1−x−yAl<i>_x</i>Ta<i>_y</i>N surface system has been studied. …”
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