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Author(s):
Ivashchenko, V. I.; VEPREK, S.; Turchi, P. E. A.; Shevchenko, V. I. 
Title:
Comparative first-principles study of TiN/SiNx/TiN interfaces 
Abstract:
Using first-principles quantum molecular dynamics (QMD) calculations, heterostructures consisting of one monolayer of interfacial SixNy inserted between several monolayers of thick slabs of B1(NaCl)-TiN (001) and (111) were investigated in the temperature range of 0 to 1400 K. For the interpretation of the interfacial structures, samples of amorphous SiN and Si3N4 were also generated. The temperature-dependent QMD calculations in combination with subsequent variable-cell structural relaxation re...    »
 
Journal title:
PHYSICAL REVIEW B 
Year:
2012 
Journal volume:
85 
Journal issue:
19