Direct silicon bonded (DSB) substrates with (110)/(100) hybrid orientation are promising for high‐performance bulk complementary metal‐oxide semiconductor technology. We have studied the interfacial structure of the Si (110)/(100) paralleling each 〈110〉 direction, including screw defects, by first‐principles calculation. The screw defects were characterized by analysing the atomic configuration and the chemical bonding. Furthermore, the periodicity of the screw defects is discussed in comparison the experimental results (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)