First-principles calculations are performed on MgB2, carbon doped MgB2, and MgB2C2. The trend of calculated lattice parameters of MgB2 with increasing carbon content agrees with bulk experiments but not with thin films produced by hybrid physical-chemical vapor deposition. In this work, the authors propose a model to explain this behavior based on the coefficients of thermal expansion of MgB2 and MgB2C2 as predicted from first principles and of graphite from literature. It is concluded that the effect of carbon on the lattice parameters of MgB2 thin films is extrinsic and due to differences of the coefficients of thermal expansion of different phases.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy (miscellaneous)